1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C41H46F3N11O3 — CID 171091146

About 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091146) has the molecular formula C41H46F3N11O3 and a molecular weight of 797.89 g/mol. Its IUPAC name is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 171091146
• Molecular Formula: C41H46F3N11O3
• Molecular Weight: 797.89 g/mol
• Exact Mass: 797.37
• IUPAC Name: 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCNCC2)c(OC)c1
• InChI: InChI=1S/C41H46F3N11O3/c1-52-16-18-53(19-17-52)23-27-4-6-28(20-32(27)41(42,43)44)50-40(56)51-33-8-9-34(54-15-14-46-38(33)54)31-24-55(29-10-12-45-13-11-29)39-36(31)37(48-25-49-39)47-22-26-5-7-30(57-2)21-35(26)58-3/h4-9,14-15,20-21,24-25,29,45H,10-13,16-19,22-23H2,1-3H3,(H,47,48,49)(H2,50,51,56)
• InChIKey: FKJHVRZEVYIFKQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 138.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171091146) is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCNCC2)c(OC)c1.

What is the InChIKey of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is FKJHVRZEVYIFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N11O3/c1-52-16-18-53(19-17-52)23-27-4-6-28(20-32(27)41(42,43)44)50-40(56)51-33-8-9-34(54-15-14-46-38(33)54)31-24-55(29-10-12-45-13-11-29)39-36(31)37(48-25-49-39)47-22-26-5-7-30(57-2)21-35(26)58-3/h4-9,14-15,20-21,24-25,29,45H,10-13,16-19,22-23H2,1-3H3,(H,47,48,49)(H2,50,51,56).

What are the key properties of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 797.89 g/mol, XLogP of 6.71, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).