6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide

C45H47N13O3 — CID 170006054

About 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide

6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide (PubChem CID 170006054) has the molecular formula C45H47N13O3 and a molecular weight of 817.96 g/mol. Its IUPAC name is 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide
• PubChem CID: 170006054
• Molecular Formula: C45H47N13O3
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.39
• IUPAC Name: 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide
• SMILES: CNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2O)nc2ccc(N3C[C@@H](CC4CCN(c5ccc6nc(-c7cn8cc(C)[nH]c8c(C)c7=O)ncc6n5)C4)N[C@@H](C)C3)cc12
• InChI: InChI=1S/C45H47N13O3/c1-23-17-57(30-7-8-34-31(15-30)39(45(61)46-5)53-43(51-34)32-14-28-20-55(6)54-38(28)25(3)40(32)59)21-29(48-23)13-27-11-12-56(19-27)37-10-9-35-36(50-37)16-47-42(52-35)33-22-58-18-24(2)49-44(58)26(4)41(33)60/h7-10,14-16,18,20,22-23,27,29,48-49,59H,11-13,17,19,21H2,1-6H3,(H,46,61)/t23-,27?,29+/m0/s1
• InChIKey: YDWGBBVAIORITO-ZRLFNVIWSA-N
• XLogP: 5.20
• TPSA: 187.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide?

The IUPAC name of 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide (CID 170006054) is 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide.

What is the SMILES notation for 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide?

The canonical SMILES for 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide is CNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2O)nc2ccc(N3C[C@@H](CC4CCN(c5ccc6nc(-c7cn8cc(C)[nH]c8c(C)c7=O)ncc6n5)C4)N[C@@H](C)C3)cc12.

What is the InChIKey of 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide?

The InChIKey is YDWGBBVAIORITO-ZRLFNVIWSA-N. The full InChI is InChI=1S/C45H47N13O3/c1-23-17-57(30-7-8-34-31(15-30)39(45(61)46-5)53-43(51-34)32-14-28-20-55(6)54-38(28)25(3)40(32)59)21-29(48-23)13-27-11-12-56(19-27)37-10-9-35-36(50-37)16-47-42(52-35)33-22-58-18-24(2)49-44(58)26(4)41(33)60/h7-10,14-16,18,20,22-23,27,29,48-49,59H,11-13,17,19,21H2,1-6H3,(H,46,61)/t23-,27?,29+/m0/s1.

What are the key properties of 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide?

6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide has a molecular weight of 817.96 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5S)-3-[[1-[2-(2,8-dimethyl-7-oxo-1H-imidazo[1,2-a]pyridin-6-yl)pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-3-yl]methyl]-5-methylpiperazin-1-yl]-2-(6-hydroxy-2,7-dimethylindazol-5-yl)-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 170006054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).