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

C27H30N6O — CID 92895263

IUPAC(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(C)c(C)c5)C4)ncnc3n2)cc1
InChIInChI=1S/C27H30N6O/c1-18-6-10-23(11-7-18)33-16-24-25(31-33)29-17-30-26(24)32-12-4-5-22(15-32)27(34)28-14-21-9-8-19(2)20(3)13-21/h6-11,13,16-17,22H,4-5,12,14-15H2,1-3H3,(H,28,34)/t22-/m1/s1
InChIKeyJXAUPYHBUWQDAR-JOCHJYFZSA-N
MW454.58 g/mol
LogP4.27
Rot. Bonds5

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

(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 92895263) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID92895263
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(C)c(C)c5)C4)ncnc3n2)cc1
InChIInChI=1S/C27H30N6O/c1-18-6-10-23(11-7-18)33-16-24-25(31-33)29-17-30-26(24)32-12-4-5-22(15-32)27(34)28-14-21-9-8-19(2)20(3)13-21/h6-11,13,16-17,22H,4-5,12,14-15H2,1-3H3,(H,28,34)/t22-/m1/s1
InChIKeyJXAUPYHBUWQDAR-JOCHJYFZSA-N
XLogP4.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(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-[(4-ethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895291
(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-[(3,5-dimethoxyphenyl)methyl]-1-(2-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46503594
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895281
(3R)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895280
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
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 (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 92895263) is (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCC[C@@H](C(=O)NCc5ccc(C)c(C)c5)C4)ncnc3n2)cc1.
What is the InChIKey of (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is JXAUPYHBUWQDAR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-6-10-23(11-7-18)33-16-24-25(31-33)29-17-30-26(24)32-12-4-5-22(15-32)27(34)28-14-21-9-8-19(2)20(3)13-21/h6-11,13,16-17,22H,4-5,12,14-15H2,1-3H3,(H,28,34)/t22-/m1/s1.
What are the key properties of (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92895263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).