(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C28H32N6O — CID 92895281

IUPAC(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C28H32N6O/c1-4-21-9-11-22(12-10-21)20(3)31-28(35)23-6-5-15-33(16-23)27-25-17-34(32-26(25)29-18-30-27)24-13-7-19(2)8-14-24/h7-14,17-18,20,23H,4-6,15-16H2,1-3H3,(H,31,35)/t20-,23+/m1/s1
InChIKeyHJUUILCOHOPLCI-OFNKIYASSA-N
MW468.61 g/mol
LogP4.78
Rot. Bonds6

About (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92895281) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92895281
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C28H32N6O/c1-4-21-9-11-22(12-10-21)20(3)31-28(35)23-6-5-15-33(16-23)27-25-17-34(32-26(25)29-18-30-27)24-13-7-19(2)8-14-24/h7-14,17-18,20,23H,4-6,15-16H2,1-3H3,(H,31,35)/t20-,23+/m1/s1
InChIKeyHJUUILCOHOPLCI-OFNKIYASSA-N
XLogP4.78
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895280
(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 165406876
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
(3R)-N-[(4-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263
N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 50819290
(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 50819407
(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895243
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406527

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92895281) is (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is CCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is HJUUILCOHOPLCI-OFNKIYASSA-N. The full InChI is InChI=1S/C28H32N6O/c1-4-21-9-11-22(12-10-21)20(3)31-28(35)23-6-5-15-33(16-23)27-25-17-34(32-26(25)29-18-30-27)24-13-7-19(2)8-14-24/h7-14,17-18,20,23H,4-6,15-16H2,1-3H3,(H,31,35)/t20-,23+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92895281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).