1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C32H29F3N8O2 — CID 58506755

IUPAC1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3nc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c4c(N)ncnc43)C2)c1
InChIInChI=1S/C32H29F3N8O2/c1-19-4-2-5-20(14-19)15-26(44)42-13-12-25(17-42)43-30-27(29(36)37-18-38-30)28(41-43)21-8-10-23(11-9-21)39-31(45)40-24-7-3-6-22(16-24)32(33,34)35/h2-11,14,16,18,25H,12-13,15,17H2,1H3,(H2,36,37,38)(H2,39,40,45)/t25-/m1/s1
InChIKeyIRPICWXYIZUHTC-RUZDIDTESA-N
MW614.63 g/mol
LogP6.06
Rot. Bonds6

About 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58506755) has the molecular formula C32H29F3N8O2 and a molecular weight of 614.63 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58506755
Molecular FormulaC32H29F3N8O2
Molecular Weight614.63 g/mol
Exact Mass614.24
IUPAC Name1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(CC(=O)N2CC[C@@H](n3nc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c4c(N)ncnc43)C2)c1
InChIInChI=1S/C32H29F3N8O2/c1-19-4-2-5-20(14-19)15-26(44)42-13-12-25(17-42)43-30-27(29(36)37-18-38-30)28(41-43)21-8-10-23(11-9-21)39-31(45)40-24-7-3-6-22(16-24)32(33,34)35/h2-11,14,16,18,25H,12-13,15,17H2,1H3,(H2,36,37,38)(H2,39,40,45)/t25-/m1/s1
InChIKeyIRPICWXYIZUHTC-RUZDIDTESA-N
XLogP6.06
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Discontinued See A191400
CID 71450146
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
B-Raf IN 1
CID 24884503
N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737057
CID 122419381
CID 122419381
US10513523, Example 172
CID 122656081
US10513523, Example 190
CID 122656171
(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275856
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58506755) is 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(CC(=O)N2CC[C@@H](n3nc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c4c(N)ncnc43)C2)c1.
What is the InChIKey of 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IRPICWXYIZUHTC-RUZDIDTESA-N. The full InChI is InChI=1S/C32H29F3N8O2/c1-19-4-2-5-20(14-19)15-26(44)42-13-12-25(17-42)43-30-27(29(36)37-18-38-30)28(41-43)21-8-10-23(11-9-21)39-31(45)40-24-7-3-6-22(16-24)32(33,34)35/h2-11,14,16,18,25H,12-13,15,17H2,1H3,(H2,36,37,38)(H2,39,40,45)/t25-/m1/s1.
What are the key properties of 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 614.63 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-1-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58506755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).