4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide

C24H24FN7OS — CID 165406890

IUPAC4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide
SMILESCSc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(F)cc5)cc34)CCN2)cc1
InChIInChI=1S/C24H24FN7OS/c1-34-19-8-2-16(3-9-19)12-27-24(33)21-14-31(11-10-26-21)23-20-13-32(30-22(20)28-15-29-23)18-6-4-17(25)5-7-18/h2-9,13,15,21,26H,10-12,14H2,1H3,(H,27,33)
InChIKeyIGYSUGUJCNRYBV-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.77
Rot. Bonds6

About 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide

4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 165406890) has the molecular formula C24H24FN7OS and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide
PubChem CID165406890
Molecular FormulaC24H24FN7OS
Molecular Weight477.57 g/mol
Exact Mass477.17
IUPAC Name4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide
SMILESCSc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(F)cc5)cc34)CCN2)cc1
InChIInChI=1S/C24H24FN7OS/c1-34-19-8-2-16(3-9-19)12-27-24(33)21-14-31(11-10-26-21)23-20-13-32(30-22(20)28-15-29-23)18-6-4-17(25)5-7-18/h2-9,13,15,21,26H,10-12,14H2,1H3,(H,27,33)
InChIKeyIGYSUGUJCNRYBV-UHFFFAOYSA-N
XLogP2.77
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methylphenyl)methyl]-4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406527
N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406877
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406537
4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen
CID 165406785
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-(1H-indol-2-ylmethyl)piperazine-2-carboxamide
CID 165406636
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
(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
(2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 165406887
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895218

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide (CID 165406890) is 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide is CSc1ccc(CNC(=O)C2CN(c3ncnc4nn(-c5ccc(F)cc5)cc34)CCN2)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is IGYSUGUJCNRYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7OS/c1-34-19-8-2-16(3-9-19)12-27-24(33)21-14-31(11-10-26-21)23-20-13-32(30-22(20)28-15-29-23)18-6-4-17(25)5-7-18/h2-9,13,15,21,26H,10-12,14H2,1H3,(H,27,33).
What are the key properties of 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide?
4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 165406890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).