3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride

C27H32ClN7O — CID 71513578

IUPAC3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c2)ccc1C(C)C.Cl
InChIInChI=1S/C27H31N7O.ClH/c1-16(2)22-10-9-20(12-17(22)3)32-27(35)19-7-4-6-18(13-19)24-23-25(28)30-15-31-26(23)34(33-24)21-8-5-11-29-14-21;/h4,6-7,9-10,12-13,15-16,21,29H,5,8,11,14H2,1-3H3,(H,32,35)(H2,28,30,31);1H/t21-;/m1./s1
InChIKeyZLKLCGGOPDESNB-ZMBIFBSDSA-N
MW506.05 g/mol
LogP5.11
Rot. Bonds5

About 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride

3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride (PubChem CID 71513578) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
PubChem CID71513578
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC Name3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c2)ccc1C(C)C.Cl
InChIInChI=1S/C27H31N7O.ClH/c1-16(2)22-10-9-20(12-17(22)3)32-27(35)19-7-4-6-18(13-19)24-23-25(28)30-15-31-26(23)34(33-24)21-8-5-11-29-14-21;/h4,6-7,9-10,12-13,15-16,21,29H,5,8,11,14H2,1-3H3,(H,32,35)(H2,28,30,31);1H/t21-;/m1./s1
InChIKeyZLKLCGGOPDESNB-ZMBIFBSDSA-N
XLogP5.11
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.11
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
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3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 78073258
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
N-[[3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 118579141
3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514501
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CID 146562766
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
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4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide
CID 118699747
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
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N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
CID 118624071
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

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-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride?
The IUPAC name of 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) is 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride?
The canonical SMILES for 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride is Cc1cc(NC(=O)c2cccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c2)ccc1C(C)C.Cl.
What is the InChIKey of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride?
The InChIKey is ZLKLCGGOPDESNB-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H31N7O.ClH/c1-16(2)22-10-9-20(12-17(22)3)32-27(35)19-7-4-6-18(13-19)24-23-25(28)30-15-31-26(23)34(33-24)21-8-5-11-29-14-21;/h4,6-7,9-10,12-13,15-16,21,29H,5,8,11,14H2,1-3H3,(H,32,35)(H2,28,30,31);1H/t21-;/m1./s1.
What are the key properties of 3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride?
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride has a molecular weight of 506.05 g/mol, XLogP of 5.11, 5 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-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride is sourced from PubChem (CID 71513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).