1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea

C31H32F4N10O — CID 171090839

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090839) has the molecular formula C31H32F4N10O and a molecular weight of 636.66 g/mol. Its IUPAC name is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 171090839
• Molecular Formula: C31H32F4N10O
• Molecular Weight: 636.66 g/mol
• Exact Mass: 636.27
• IUPAC Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(CCF)CC4)c(C(F)(F)F)c3)c3nccn13)cn2C1CC1
• InChI: InChI=1S/C31H32F4N10O/c32-7-9-42-11-13-43(14-12-42)16-19-1-2-20(15-23(19)31(33,34)35)40-30(46)41-24-5-6-25(44-10-8-37-28(24)44)22-17-45(21-3-4-21)29-26(22)27(36)38-18-39-29/h1-2,5-6,8,10,15,17-18,21H,3-4,7,9,11-14,16H2,(H2,36,38,39)(H2,40,41,46)
• InChIKey: PJBVUCHYADESHB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 121.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090839) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(CCF)CC4)c(C(F)(F)F)c3)c3nccn13)cn2C1CC1.

What is the InChIKey of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is PJBVUCHYADESHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N10O/c32-7-9-42-11-13-43(14-12-42)16-19-1-2-20(15-23(19)31(33,34)35)40-30(46)41-24-5-6-25(44-10-8-37-28(24)44)22-17-45(21-3-4-21)29-26(22)27(36)38-18-39-29/h1-2,5-6,8,10,15,17-18,21H,3-4,7,9,11-14,16H2,(H2,36,38,39)(H2,40,41,46).

What are the key properties of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea?

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 636.66 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).