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

C24H23F2N7O4S — CID 118385902

IUPAC(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C24H23F2N7O4S/c25-16-7-8-19(18(26)10-16)38(36,37)30-11-14-3-5-15(6-4-14)21-20-22(27)28-13-29-23(20)33(31-21)17-2-1-9-32(12-17)24(34)35/h3-8,10,13,17,30H,1-2,9,11-12H2,(H,34,35)(H2,27,28,29)/t17-/m1/s1
InChIKeyJLXWJAWYRKWPOC-QGZVFWFLSA-N
MW543.56 g/mol
LogP3.15
Rot. Bonds6

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

(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118385902) has the molecular formula C24H23F2N7O4S and a molecular weight of 543.56 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118385902
Molecular FormulaC24H23F2N7O4S
Molecular Weight543.56 g/mol
Exact Mass543.15
IUPAC Name(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc1)nn2[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C24H23F2N7O4S/c25-16-7-8-19(18(26)10-16)38(36,37)30-11-14-3-5-15(6-4-14)21-20-22(27)28-13-29-23(20)33(31-21)17-2-1-9-32(12-17)24(34)35/h3-8,10,13,17,30H,1-2,9,11-12H2,(H,34,35)(H2,27,28,29)/t17-/m1/s1
InChIKeyJLXWJAWYRKWPOC-QGZVFWFLSA-N
XLogP3.15
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 118401438
(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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
CID 118401320
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide
CID 118401393
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide
CID 118401420
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401342
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401502
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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
CID 118401430
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 118401503
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 118401506

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of (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) is (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]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-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc(CNS(=O)(=O)c3ccc(F)cc3F)cc1)nn2[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JLXWJAWYRKWPOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F2N7O4S/c25-16-7-8-19(18(26)10-16)38(36,37)30-11-14-3-5-15(6-4-14)21-20-22(27)28-13-29-23(20)33(31-21)17-2-1-9-32(12-17)24(34)35/h3-8,10,13,17,30H,1-2,9,11-12H2,(H,34,35)(H2,27,28,29)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-3-[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 543.56 g/mol, XLogP of 3.15, 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-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118385902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).