2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile

C28H21N9 — CID 157042991

IUPAC2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile
SMILESCc1cc(Nc2cnc3nc(-c4cncc(Nc5cc(C)nc6ccc(C#N)cc56)c4)[nH]c3c2)ccn1
InChIInChI=1S/C28H21N9/c1-16-7-20(5-6-31-16)34-22-11-26-28(32-15-22)37-27(36-26)19-10-21(14-30-13-19)35-25-8-17(2)33-24-4-3-18(12-29)9-23(24)25/h3-11,13-15H,1-2H3,(H,31,34)(H,33,35)(H,32,36,37)
InChIKeyAGIHSGLOSDATMO-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.94
Rot. Bonds5

About 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile

2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile (PubChem CID 157042991) has the molecular formula C28H21N9 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile
PubChem CID157042991
Molecular FormulaC28H21N9
Molecular Weight483.54 g/mol
Exact Mass483.19
IUPAC Name2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile
SMILESCc1cc(Nc2cnc3nc(-c4cncc(Nc5cc(C)nc6ccc(C#N)cc56)c4)[nH]c3c2)ccn1
InChIInChI=1S/C28H21N9/c1-16-7-20(5-6-31-16)34-22-11-26-28(32-15-22)37-27(36-26)19-10-21(14-30-13-19)35-25-8-17(2)33-24-4-3-18(12-29)9-23(24)25/h3-11,13-15H,1-2H3,(H,31,34)(H,33,35)(H,32,36,37)
InChIKeyAGIHSGLOSDATMO-UHFFFAOYSA-N
XLogP5.94
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile?
The IUPAC name of 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile (CID 157042991) is 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile.
What is the SMILES notation for 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile?
The canonical SMILES for 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile is Cc1cc(Nc2cnc3nc(-c4cncc(Nc5cc(C)nc6ccc(C#N)cc56)c4)[nH]c3c2)ccn1.
What is the InChIKey of 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile?
The InChIKey is AGIHSGLOSDATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N9/c1-16-7-20(5-6-31-16)34-22-11-26-28(32-15-22)37-27(36-26)19-10-21(14-30-13-19)35-25-8-17(2)33-24-4-3-18(12-29)9-23(24)25/h3-11,13-15H,1-2H3,(H,31,34)(H,33,35)(H,32,36,37).
What are the key properties of 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile?
2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile has a molecular weight of 483.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]amino]quinoline-6-carbonitrile is sourced from PubChem (CID 157042991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).