4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

C29H37N9O — CID 138686974

About 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (PubChem CID 138686974) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
• PubChem CID: 138686974
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
• SMILES: COc1cc(-c2[nH]c3cc(C)c(C4CCC(N(C)Cc5ncn(C)n5)CC4)nc3c2C(C)C)cn2ncnc12
• InChI: InChI=1S/C29H37N9O/c1-17(2)25-27(20-12-23(39-6)29-30-15-32-38(29)13-20)33-22-11-18(3)26(34-28(22)25)19-7-9-21(10-8-19)36(4)14-24-31-16-37(5)35-24/h11-13,15-17,19,21,33H,7-10,14H2,1-6H3
• InChIKey: NDXCATZJHRMVGU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?

The IUPAC name of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (CID 138686974) is 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.

What is the SMILES notation for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?

The canonical SMILES for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is COc1cc(-c2[nH]c3cc(C)c(C4CCC(N(C)Cc5ncn(C)n5)CC4)nc3c2C(C)C)cn2ncnc12.

What is the InChIKey of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?

The InChIKey is NDXCATZJHRMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c1-17(2)25-27(20-12-23(39-6)29-30-15-32-38(29)13-20)33-22-11-18(3)26(34-28(22)25)19-7-9-21(10-8-19)36(4)14-24-31-16-37(5)35-24/h11-13,15-17,19,21,33H,7-10,14H2,1-6H3.

What are the key properties of 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?

4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 527.68 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-methyl-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 138686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).