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

C26H26ClN7O4 — CID 118579181

IUPAC(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H26ClN7O4/c1-38-20-9-8-17(27)11-19(20)25(35)29-12-15-4-6-16(7-5-15)22-21-23(28)30-14-31-24(21)34(32-22)18-3-2-10-33(13-18)26(36)37/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,29,35)(H,36,37)(H2,28,30,31)/t18-/m1/s1
InChIKeyJNRYBOUQNBXAMT-GOSISDBHSA-N
MW535.99 g/mol
LogP3.98
Rot. Bonds6

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

(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118579181) has the molecular formula C26H26ClN7O4 and a molecular weight of 535.99 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118579181
Molecular FormulaC26H26ClN7O4
Molecular Weight535.99 g/mol
Exact Mass535.17
IUPAC Name(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H26ClN7O4/c1-38-20-9-8-17(27)11-19(20)25(35)29-12-15-4-6-16(7-5-15)22-21-23(28)30-14-31-24(21)34(32-22)18-3-2-10-33(13-18)26(36)37/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,29,35)(H,36,37)(H2,28,30,31)/t18-/m1/s1
InChIKeyJNRYBOUQNBXAMT-GOSISDBHSA-N
XLogP3.98
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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-methoxy-5-methylbenzamide
CID 118579124
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzamide
CID 118579109
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide
CID 118579170
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
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-dimethylbenzamide
CID 129118285
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-[3-[[(2,5-difluorobenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579337
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide
CID 118579053
N-[[4-[4-amino-1-[1-[[(2R)-oxiran-2-yl]methyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118584274

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (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) is (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)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-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is COc1ccc(Cl)cc1C(=O)NCc1ccc(-c2nn([C@@H]3CCCN(C(=O)O)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JNRYBOUQNBXAMT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26ClN7O4/c1-38-20-9-8-17(27)11-19(20)25(35)29-12-15-4-6-16(7-5-15)22-21-23(28)30-14-31-24(21)34(32-22)18-3-2-10-33(13-18)26(36)37/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,29,35)(H,36,37)(H2,28,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 535.99 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118579181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).