1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C32H29F3N10O4 — CID 171091143

IUPAC1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c4nccn24)nn3C2CC2)c(OC)c1
InChIInChI=1S/C32H29F3N10O4/c1-47-19-6-3-17(22(13-19)48-2)15-37-27-25-26(42-45(18-4-5-18)29(25)39-16-38-27)21-8-7-20(28-36-11-12-44(21)28)40-30(46)41-24-14-23(49-43-24)31(9-10-31)32(33,34)35/h3,6-8,11-14,16,18H,4-5,9-10,15H2,1-2H3,(H,37,38,39)(H2,40,41,43,46)
InChIKeyLSAJZDUMITTZKV-UHFFFAOYSA-N
MW674.64 g/mol
LogP6.33
Rot. Bonds10

About 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 171091143) has the molecular formula C32H29F3N10O4 and a molecular weight of 674.64 g/mol. Its IUPAC name is 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
PubChem CID171091143
Molecular FormulaC32H29F3N10O4
Molecular Weight674.64 g/mol
Exact Mass674.23
IUPAC Name1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c4nccn24)nn3C2CC2)c(OC)c1
InChIInChI=1S/C32H29F3N10O4/c1-47-19-6-3-17(22(13-19)48-2)15-37-27-25-26(42-45(18-4-5-18)29(25)39-16-38-27)21-8-7-20(28-36-11-12-44(21)28)40-30(46)41-24-14-23(49-43-24)31(9-10-31)32(33,34)35/h3,6-8,11-14,16,18H,4-5,9-10,15H2,1-2H3,(H,37,38,39)(H2,40,41,43,46)
InChIKeyLSAJZDUMITTZKV-UHFFFAOYSA-N
XLogP6.33
TPSA158.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea with MolForge

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Related Compounds

1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
CID 171091130
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-[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
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
[7-cyclopropyl-5-[8-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]isoquinolin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174233234
tert-butyl N-[7-cyclopropyl-5-[4-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]carbamoylamino]-2,1,3-benzoxadiazol-7-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090989
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
(2S,3S,4R,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-N-[(3S)-piperidin-3-yl]oxolane-2-carboxamide
CID 170557666
1-[4-[4-amino-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
CID 170002504
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118559040
5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
CID 139331134

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 171091143) is 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c4nccn24)nn3C2CC2)c(OC)c1.
What is the InChIKey of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
The InChIKey is LSAJZDUMITTZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N10O4/c1-47-19-6-3-17(22(13-19)48-2)15-37-27-25-26(42-45(18-4-5-18)29(25)39-16-38-27)21-8-7-20(28-36-11-12-44(21)28)40-30(46)41-24-14-23(49-43-24)31(9-10-31)32(33,34)35/h3,6-8,11-14,16,18H,4-5,9-10,15H2,1-2H3,(H,37,38,39)(H2,40,41,43,46).
What are the key properties of 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?
1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 674.64 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 171091143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).