N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide

C48H45N15O5 — CID 143929565

About N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide

N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide (PubChem CID 143929565) has the molecular formula C48H45N15O5 and a molecular weight of 911.99 g/mol. Its IUPAC name is N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide
• PubChem CID: 143929565
• Molecular Formula: C48H45N15O5
• Molecular Weight: 911.99 g/mol
• Exact Mass: 911.37
• IUPAC Name: N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide
• SMILES: CNC(O)c1ccc(Nc2nc3c(C4C=CC(C(=O)N5CC(C#N)C5)=CC4C)ccc(N(C)C(=O)c4ccc(-c5cccn6nc(Nc7ccc(C(=O)N8CC(O)C8)nc7)nc56)cc4)n3n2)cn1
• InChI: InChI=1S/C48H45N15O5/c1-27-19-31(45(67)60-23-28(20-49)24-60)10-13-35(27)37-14-17-40(63-42(37)56-48(58-63)54-32-11-15-38(51-21-32)43(65)50-2)59(3)44(66)30-8-6-29(7-9-30)36-5-4-18-62-41(36)55-47(57-62)53-33-12-16-39(52-22-33)46(68)61-25-34(64)26-61/h4-19,21-22,27-28,34-35,43,50,64-65H,23-26H2,1-3H3,(H,53,57)(H,54,58)
• InChIKey: OMLQJWKPZFNPNX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 247.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?

The IUPAC name of N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide (CID 143929565) is N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide.

What is the SMILES notation for N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?

The canonical SMILES for N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide is CNC(O)c1ccc(Nc2nc3c(C4C=CC(C(=O)N5CC(C#N)C5)=CC4C)ccc(N(C)C(=O)c4ccc(-c5cccn6nc(Nc7ccc(C(=O)N8CC(O)C8)nc7)nc56)cc4)n3n2)cn1.

What is the InChIKey of N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?

The InChIKey is OMLQJWKPZFNPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N15O5/c1-27-19-31(45(67)60-23-28(20-49)24-60)10-13-35(27)37-14-17-40(63-42(37)56-48(58-63)54-32-11-15-38(51-21-32)43(65)50-2)59(3)44(66)30-8-6-29(7-9-30)36-5-4-18-62-41(36)55-47(57-62)53-33-12-16-39(52-22-33)46(68)61-25-34(64)26-61/h4-19,21-22,27-28,34-35,43,50,64-65H,23-26H2,1-3H3,(H,53,57)(H,54,58).

What are the key properties of N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?

N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide has a molecular weight of 911.99 g/mol, XLogP of 4.22, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[4-(3-cyanoazetidine-1-carbonyl)-6-methylcyclohexa-2,4-dien-1-yl]-2-[[6-[hydroxy(methylamino)methyl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[2-[[6-(3-hydroxyazetidine-1-carbonyl)-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide is sourced from PubChem (CID 143929565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).