N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide

C30H35N7O2 — CID 22347196

IUPACN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H35N7O2/c1-39-25-17-22(27-26-28(31)33-18-34-29(26)37(36-27)23-13-15-32-16-14-23)11-12-24(25)35-30(38)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,23,32H,2-6,13-16H2,1H3,(H,35,38)(H2,31,33,34)
InChIKeyUPCAYFAQQCQVIW-UHFFFAOYSA-N
MW525.66 g/mol
LogP5.31
Rot. Bonds6

About N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide (PubChem CID 22347196) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
PubChem CID22347196
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H35N7O2/c1-39-25-17-22(27-26-28(31)33-18-34-29(26)37(36-27)23-13-15-32-16-14-23)11-12-24(25)35-30(38)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,23,32H,2-6,13-16H2,1H3,(H,35,38)(H2,31,33,34)
InChIKeyUPCAYFAQQCQVIW-UHFFFAOYSA-N
XLogP5.31
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methylpyridine-3-carboxamide
CID 22347206
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
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-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide
CID 22347117

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide (CID 22347196) is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide is COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide?
The InChIKey is UPCAYFAQQCQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-39-25-17-22(27-26-28(31)33-18-34-29(26)37(36-27)23-13-15-32-16-14-23)11-12-24(25)35-30(38)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-12,17-19,23,32H,2-6,13-16H2,1H3,(H,35,38)(H2,31,33,34).
What are the key properties of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide?
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide has a molecular weight of 525.66 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide is sourced from PubChem (CID 22347196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).