N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide

C24H23F2N7O — CID 118579117

IUPACN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(F)ccc3F)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C24H23F2N7O/c25-16-7-8-19(26)18(10-16)24(34)29-11-14-3-5-15(6-4-14)21-20-22(27)30-13-31-23(20)33(32-21)17-2-1-9-28-12-17/h3-8,10,13,17,28H,1-2,9,11-12H2,(H,29,34)(H2,27,30,31)/t17-/m1/s1
InChIKeyUIEVZAZRZHZPBN-QGZVFWFLSA-N
MW463.49 g/mol
LogP3.21
Rot. Bonds5

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide (PubChem CID 118579117) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
PubChem CID118579117
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC NameN-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(F)ccc3F)cc1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C24H23F2N7O/c25-16-7-8-19(26)18(10-16)24(34)29-11-14-3-5-15(6-4-14)21-20-22(27)30-13-31-23(20)33(32-21)17-2-1-9-28-12-17/h3-8,10,13,17,28H,1-2,9,11-12H2,(H,29,34)(H2,27,30,31)/t17-/m1/s1
InChIKeyUIEVZAZRZHZPBN-QGZVFWFLSA-N
XLogP3.21
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 118579177
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
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141
(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]-2-fluoro-5-methylbenzamide
CID 118579109
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 176774266

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?
The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide (CID 118579117) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cc(F)ccc3F)cc1)nn2[C@@H]1CCCNC1.
What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?
The InChIKey is UIEVZAZRZHZPBN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23F2N7O/c25-16-7-8-19(26)18(10-16)24(34)29-11-14-3-5-15(6-4-14)21-20-22(27)30-13-31-23(20)33(32-21)17-2-1-9-28-12-17/h3-8,10,13,17,28H,1-2,9,11-12H2,(H,29,34)(H2,27,30,31)/t17-/m1/s1.
What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide has a molecular weight of 463.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 118579117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).