A1K

[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone

Created:	2017-08-09
Last modified:	2017-10-25

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1 entries where A1K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

2D diagram of A1K

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Chemical Component Summary
Name	[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
Systematic Name (OpenEye OEToolkits)	[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
Formula	C₁₉ H₂₁ Cl N₆ O₃
Molecular Weight	416.861
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
SMILES	OpenEye OEToolkits	2.0.6	CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl
Canonical SMILES	CACTVS	3.385	CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
Canonical SMILES	OpenEye OEToolkits	2.0.6	CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl
InChI	InChI	1.03	InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)
InChIKey	InChI	1.03	HUEKBQXFNHWTQQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	112499966

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