2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide

C45H42Cl2F2N14O4 — CID 91039316

About 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide

2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide (PubChem CID 91039316) has the molecular formula C45H42Cl2F2N14O4 and a molecular weight of 951.83 g/mol. Its IUPAC name is 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide.

Molecular Properties

• Compound Name: 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide
• PubChem CID: 91039316
• Molecular Formula: C45H42Cl2F2N14O4
• Molecular Weight: 951.83 g/mol
• Exact Mass: 950.29
• IUPAC Name: 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide
• SMILES: COc1cc(N(C)C(C(=O)N(C)C)C(C)(C(N)=O)N(C)c2ccc(Nc3ncc(Cl)c(-c4cnc5c(F)cccn45)n3)c(OC)c2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
• InChI: InChI=1S/C45H42Cl2F2N14O4/c1-45(42(50)65,61(5)25-13-15-31(35(19-25)67-7)56-44-54-21-27(47)37(58-44)33-23-52-40-29(49)11-9-17-63(33)40)38(41(64)59(2)3)60(4)24-12-14-30(34(18-24)66-6)55-43-53-20-26(46)36(57-43)32-22-51-39-28(48)10-8-16-62(32)39/h8-23,38H,1-7H3,(H2,50,65)(H,53,55,57)(H,54,56,58)
• InChIKey: SEUBZWZJZVKAGU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 198.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.83
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide?

The IUPAC name of 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide (CID 91039316) is 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide.

What is the SMILES notation for 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide?

The canonical SMILES for 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide is COc1cc(N(C)C(C(=O)N(C)C)C(C)(C(N)=O)N(C)c2ccc(Nc3ncc(Cl)c(-c4cnc5c(F)cccn45)n3)c(OC)c2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1.

What is the InChIKey of 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide?

The InChIKey is SEUBZWZJZVKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42Cl2F2N14O4/c1-45(42(50)65,61(5)25-13-15-31(35(19-25)67-7)56-44-54-21-27(47)37(58-44)33-23-52-40-29(49)11-9-17-63(33)40)38(41(64)59(2)3)60(4)24-12-14-30(34(18-24)66-6)55-43-53-20-26(46)36(57-43)32-22-51-39-28(48)10-8-16-62(32)39/h8-23,38H,1-7H3,(H2,50,65)(H,53,55,57)(H,54,56,58).

What are the key properties of 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide?

2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide has a molecular weight of 951.83 g/mol, XLogP of 7.26, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylanilino]-N',N',2-trimethylbutanediamide is sourced from PubChem (CID 91039316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).