(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C25H23F2N7O3 — CID 118579337

IUPAC(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1cccc(CNC(=O)c3cc(F)ccc3F)c1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C25H23F2N7O3/c26-16-6-7-19(27)18(10-16)24(35)29-11-14-3-1-4-15(9-14)21-20-22(28)30-13-31-23(20)34(32-21)17-5-2-8-33(12-17)25(36)37/h1,3-4,6-7,9-10,13,17H,2,5,8,11-12H2,(H,29,35)(H,36,37)(H2,28,30,31)/t17-/m1/s1
InChIKeyCOJBIQXWLIMQML-QGZVFWFLSA-N
MW507.50 g/mol
LogP3.60
Rot. Bonds5

About (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118579337) has the molecular formula C25H23F2N7O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118579337
Molecular FormulaC25H23F2N7O3
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC Name(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1cccc(CNC(=O)c3cc(F)ccc3F)c1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C25H23F2N7O3/c26-16-6-7-19(27)18(10-16)24(35)29-11-14-3-1-4-15(9-14)21-20-22(28)30-13-31-23(20)34(32-21)17-5-2-8-33(12-17)25(36)37/h1,3-4,6-7,9-10,13,17H,2,5,8,11-12H2,(H,29,35)(H,36,37)(H2,28,30,31)/t17-/m1/s1
InChIKeyCOJBIQXWLIMQML-QGZVFWFLSA-N
XLogP3.60
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579114
(3R)-3-[4-amino-3-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579035
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzamide
CID 118579109
(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579181
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-difluorobenzamide
CID 118579073
(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118385902
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784475
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784379
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide
CID 129118286
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one
CID 157147462

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 118579337) is (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1cccc(CNC(=O)c3cc(F)ccc3F)c1)nn2[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is COJBIQXWLIMQML-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23F2N7O3/c26-16-6-7-19(27)18(10-16)24(35)29-11-14-3-1-4-15(9-14)21-20-22(28)30-13-31-23(20)34(32-21)17-5-2-8-33(12-17)25(36)37/h1,3-4,6-7,9-10,13,17H,2,5,8,11-12H2,(H,29,35)(H,36,37)(H2,28,30,31)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 507.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118579337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).