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

C26H28N6OS — CID 92895287

IUPAC(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyVWUOWUZLQDJSCV-HXUWFJFHSA-N
MW472.62 g/mol
LogP4.38
Rot. Bonds6

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

(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92895287) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92895287
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIInChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyVWUOWUZLQDJSCV-HXUWFJFHSA-N
XLogP4.38
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide (CID 92895287) is (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is CSc1ccc(CNC(=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-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VWUOWUZLQDJSCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1.
What are the key properties of (3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.38, 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-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92895287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).