3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide

C23H21F2N7O — CID 71512926

IUPAC3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
SMILESNc1ncnc2c1c(-c1cccc(C(=O)Nc3ccc(F)cc3F)c1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C23H21F2N7O/c24-15-6-7-18(17(25)10-15)30-23(33)14-4-1-3-13(9-14)20-19-21(26)28-12-29-22(19)32(31-20)16-5-2-8-27-11-16/h1,3-4,6-7,9-10,12,16,27H,2,5,8,11H2,(H,30,33)(H2,26,28,29)/t16-/m1/s1
InChIKeyYKXVLXCIBSNZKO-MRXNPFEDSA-N
MW449.47 g/mol
LogP3.53
Rot. Bonds4

About 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide

3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide (PubChem CID 71512926) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
PubChem CID71512926
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
SMILESNc1ncnc2c1c(-c1cccc(C(=O)Nc3ccc(F)cc3F)c1)nn2[C@@H]1CCCNC1
InChIInChI=1S/C23H21F2N7O/c24-15-6-7-18(17(25)10-15)30-23(33)14-4-1-3-13(9-14)20-19-21(26)28-12-29-22(19)32(31-20)16-5-2-8-27-11-16/h1,3-4,6-7,9-10,12,16,27H,2,5,8,11H2,(H,30,33)(H2,26,28,29)/t16-/m1/s1
InChIKeyYKXVLXCIBSNZKO-MRXNPFEDSA-N
XLogP3.53
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
CID 71513578
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141
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
1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
CID 160669339
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519694
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-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
CID 175332970
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide (CID 71512926) is 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide.
What is the SMILES notation for 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide is Nc1ncnc2c1c(-c1cccc(C(=O)Nc3ccc(F)cc3F)c1)nn2[C@@H]1CCCNC1.
What is the InChIKey of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide?
The InChIKey is YKXVLXCIBSNZKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F2N7O/c24-15-6-7-18(17(25)10-15)30-23(33)14-4-1-3-13(9-14)20-19-21(26)28-12-29-22(19)32(31-20)16-5-2-8-27-11-16/h1,3-4,6-7,9-10,12,16,27H,2,5,8,11H2,(H,30,33)(H2,26,28,29)/t16-/m1/s1.
What are the key properties of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide?
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide has a molecular weight of 449.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 71512926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).