(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C27H25FN6OS — CID 165406685

IUPAC(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5csc6ccccc56)C4)ncnc3n2)cc1F
InChIInChI=1S/C27H25FN6OS/c1-17-8-9-20(11-23(17)28)34-14-22-25(32-34)30-16-31-26(22)33-10-4-5-18(13-33)27(35)29-12-19-15-36-24-7-3-2-6-21(19)24/h2-3,6-9,11,14-16,18H,4-5,10,12-13H2,1H3,(H,29,35)/t18-/m0/s1
InChIKeyHWTYDHVEVWPEJE-SFHVURJKSA-N
MW500.60 g/mol
LogP5.01
Rot. Bonds5

About (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 165406685) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID165406685
Molecular FormulaC27H25FN6OS
Molecular Weight500.60 g/mol
Exact Mass500.18
IUPAC Name(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5csc6ccccc56)C4)ncnc3n2)cc1F
InChIInChI=1S/C27H25FN6OS/c1-17-8-9-20(11-23(17)28)34-14-22-25(32-34)30-16-31-26(22)33-10-4-5-18(13-33)27(35)29-12-19-15-36-24-7-3-2-6-21(19)24/h2-3,6-9,11,14-16,18H,4-5,10,12-13H2,1H3,(H,29,35)/t18-/m0/s1
InChIKeyHWTYDHVEVWPEJE-SFHVURJKSA-N
XLogP5.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895243
(3R)-N-[(3,4-dimethylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895263
(3R)-N-[(3,5-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895245
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
(3S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 165406882
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895218
(3S)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92895288
(3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406633
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46503594
N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen
CID 165406751
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-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 165406685) is (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5csc6ccccc56)C4)ncnc3n2)cc1F.
What is the InChIKey of (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is HWTYDHVEVWPEJE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-17-8-9-20(11-23(17)28)34-14-22-25(32-34)30-16-31-26(22)33-10-4-5-18(13-33)27(35)29-12-19-15-36-24-7-3-2-6-21(19)24/h2-3,6-9,11,14-16,18H,4-5,10,12-13H2,1H3,(H,29,35)/t18-/m0/s1.
What are the key properties of (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzothiophen-3-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 165406685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).