6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

C32H36N12O3 — CID 134456490

IUPAC6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C32H36N12O3/c1-19-34-29-23(35-22-9-7-8-21(30(22)46-4)31-39-41-42(2)40-31)16-27(38-32(29)44(19)28-10-5-6-15-47-28)37-26-12-11-25(24(17-33)36-26)43-14-13-20(18-43)45-3/h7-9,11-12,16,20,28H,5-6,10,13-15,18H2,1-4H3,(H2,35,36,37,38)/t20-,28?/m0/s1
InChIKeyJQCVQZRPJCAPEC-CQHAJPFMSA-N
MW636.72 g/mol
LogP4.62
Rot. Bonds9

About 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile

6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 134456490) has the molecular formula C32H36N12O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID134456490
Molecular FormulaC32H36N12O3
Molecular Weight636.72 g/mol
Exact Mass636.30
IUPAC Name6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C32H36N12O3/c1-19-34-29-23(35-22-9-7-8-21(30(22)46-4)31-39-41-42(2)40-31)16-27(38-32(29)44(19)28-10-5-6-15-47-28)37-26-12-11-25(24(17-33)36-26)43-14-13-20(18-43)45-3/h7-9,11-12,16,20,28H,5-6,10,13-15,18H2,1-4H3,(H2,35,36,37,38)/t20-,28?/m0/s1
InChIKeyJQCVQZRPJCAPEC-CQHAJPFMSA-N
XLogP4.62
TPSA165.98 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 134456490) is 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CC[C@H](OC)C4)c(C#N)n3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is JQCVQZRPJCAPEC-CQHAJPFMSA-N. The full InChI is InChI=1S/C32H36N12O3/c1-19-34-29-23(35-22-9-7-8-21(30(22)46-4)31-39-41-42(2)40-31)16-27(38-32(29)44(19)28-10-5-6-15-47-28)37-26-12-11-25(24(17-33)36-26)43-14-13-20(18-43)45-3/h7-9,11-12,16,20,28H,5-6,10,13-15,18H2,1-4H3,(H2,35,36,37,38)/t20-,28?/m0/s1.
What are the key properties of 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 636.72 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134456490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).