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

C31H33F3N10O2 — CID 171090808

IUPAC1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)c3nccn13)cn2C1CC1
InChIInChI=1S/C31H33F3N10O2/c32-31(33,34)23-15-20(2-1-19(23)16-42-11-9-41(10-12-42)13-14-45)39-30(46)40-24-5-6-25(43-8-7-36-28(24)43)22-17-44(21-3-4-21)29-26(22)27(35)37-18-38-29/h1-2,5-8,15,17-18,21,45H,3-4,9-14,16H2,(H2,35,37,38)(H2,39,40,46)
InChIKeyFMCOFCWAFAVPMP-UHFFFAOYSA-N
MW634.67 g/mol
LogP4.44
Rot. Bonds8

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090808) has the molecular formula C31H33F3N10O2 and a molecular weight of 634.67 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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171090808
Molecular FormulaC31H33F3N10O2
Molecular Weight634.67 g/mol
Exact Mass634.27
IUPAC Name1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)c3nccn13)cn2C1CC1
InChIInChI=1S/C31H33F3N10O2/c32-31(33,34)23-15-20(2-1-19(23)16-42-11-9-41(10-12-42)13-14-45)39-30(46)40-24-5-6-25(43-8-7-36-28(24)43)22-17-44(21-3-4-21)29-26(22)27(35)37-18-38-29/h1-2,5-8,15,17-18,21,45H,3-4,9-14,16H2,(H2,35,37,38)(H2,39,40,46)
InChIKeyFMCOFCWAFAVPMP-UHFFFAOYSA-N
XLogP4.44
TPSA141.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.67
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[5-[4-amino-7-(3-phenylmethoxycyclobutyl)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 171090738
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
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404268
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404311
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404107
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090802
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404241
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404140
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea
CID 171090773
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
tert-butyl N-[7-cyclopropyl-5-[7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzofuran-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090797

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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090808) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(CCO)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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FMCOFCWAFAVPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N10O2/c32-31(33,34)23-15-20(2-1-19(23)16-42-11-9-41(10-12-42)13-14-45)39-30(46)40-24-5-6-25(43-8-7-36-28(24)43)22-17-44(21-3-4-21)29-26(22)27(35)37-18-38-29/h1-2,5-8,15,17-18,21,45H,3-4,9-14,16H2,(H2,35,37,38)(H2,39,40,46).
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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 634.67 g/mol, XLogP of 4.44, 8 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-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).