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

C31H33F3N10O2 — CID 171090791

About 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 171090791) has the molecular formula C31H33F3N10O2 and a molecular weight of 634.67 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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: 171090791
• Molecular Formula: C31H33F3N10O2
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.27
• IUPAC Name: 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC(O)C5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H33F3N10O2/c1-41-8-10-42(11-9-41)15-18-2-3-19(12-23(18)31(32,33)34)39-30(46)40-24-4-5-25(43-7-6-36-28(24)43)22-16-44(20-13-21(45)14-20)29-26(22)27(35)37-17-38-29/h2-7,12,16-17,20-21,45H,8-11,13-15H2,1H3,(H2,35,37,38)(H2,39,40,46)
• InChIKey: AOESTDKXZGCQQC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 141.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 171090791) is 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC(O)C5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 AOESTDKXZGCQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N10O2/c1-41-8-10-42(11-9-41)15-18-2-3-19(12-23(18)31(32,33)34)39-30(46)40-24-4-5-25(43-7-6-36-28(24)43)22-16-44(20-13-21(45)14-20)29-26(22)27(35)37-17-38-29/h2-7,12,16-17,20-21,45H,8-11,13-15H2,1H3,(H2,35,37,38)(H2,39,40,46).

What are the key properties of 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 634.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[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 171090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).