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

C27H30N6OS — CID 165406876

IUPAC(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C27H30N6OS/c1-18-6-10-22(11-7-18)33-16-24-25(31-33)28-17-29-26(24)32-14-4-5-21(15-32)27(34)30-19(2)20-8-12-23(35-3)13-9-20/h6-13,16-17,19,21H,4-5,14-15H2,1-3H3,(H,30,34)/t19-,21-/m1/s1
InChIKeyTVSWAZJEAZRITM-TZIWHRDSSA-N
MW486.65 g/mol
LogP4.94
Rot. Bonds6

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

(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 165406876) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID165406876
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C27H30N6OS/c1-18-6-10-22(11-7-18)33-16-24-25(31-33)28-17-29-26(24)32-14-4-5-21(15-32)27(34)30-19(2)20-8-12-23(35-3)13-9-20/h6-13,16-17,19,21H,4-5,14-15H2,1-3H3,(H,30,34)/t19-,21-/m1/s1
InChIKeyTVSWAZJEAZRITM-TZIWHRDSSA-N
XLogP4.94
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895281
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 50819290
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
(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-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 50819407
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (CID 165406876) is (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is CSc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1.
What is the InChIKey of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is TVSWAZJEAZRITM-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-18-6-10-22(11-7-18)33-16-24-25(31-33)28-17-29-26(24)32-14-4-5-21(15-32)27(34)30-19(2)20-8-12-23(35-3)13-9-20/h6-13,16-17,19,21H,4-5,14-15H2,1-3H3,(H,30,34)/t19-,21-/m1/s1.
What are the key properties of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 165406876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).