3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide

C23H29N7O — CID 71512455

IUPAC3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
SMILESNc1ncnc2c1c(-c1cccc(C(=O)NC3CCCCC3)c1)nn2C1CCCNC1
InChIInChI=1S/C23H29N7O/c24-21-19-20(29-30(22(19)27-14-26-21)18-10-5-11-25-13-18)15-6-4-7-16(12-15)23(31)28-17-8-2-1-3-9-17/h4,6-7,12,14,17-18,25H,1-3,5,8-11,13H2,(H,28,31)(H2,24,26,27)
InChIKeyONMUHTVWMHRBIZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.06
Rot. Bonds4

About 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide

3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide (PubChem CID 71512455) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
PubChem CID71512455
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
SMILESNc1ncnc2c1c(-c1cccc(C(=O)NC3CCCCC3)c1)nn2C1CCCNC1
InChIInChI=1S/C23H29N7O/c24-21-19-20(29-30(22(19)27-14-26-21)18-10-5-11-25-13-18)15-6-4-7-16(12-15)23(31)28-17-8-2-1-3-9-17/h4,6-7,12,14,17-18,25H,1-3,5,8-11,13H2,(H,28,31)(H2,24,26,27)
InChIKeyONMUHTVWMHRBIZ-UHFFFAOYSA-N
XLogP3.06
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
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
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide
CID 58269141
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
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
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514501
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
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]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide?
The IUPAC name of 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide (CID 71512455) is 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide.
What is the SMILES notation for 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide?
The canonical SMILES for 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide is Nc1ncnc2c1c(-c1cccc(C(=O)NC3CCCCC3)c1)nn2C1CCCNC1.
What is the InChIKey of 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide?
The InChIKey is ONMUHTVWMHRBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c24-21-19-20(29-30(22(19)27-14-26-21)18-10-5-11-25-13-18)15-6-4-7-16(12-15)23(31)28-17-8-2-1-3-9-17/h4,6-7,12,14,17-18,25H,1-3,5,8-11,13H2,(H,28,31)(H2,24,26,27).
What are the key properties of 3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide?
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.06, 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-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide is sourced from PubChem (CID 71512455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).