(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C27H25FN6OS — CID 165406696

IUPAC(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
InChIKeyLQSRIPAMJVTBAV-FQEVSTJZSA-N
MW500.60 g/mol
LogP5.01
Rot. Bonds5

About (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 165406696) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is (3S)-N-(1-benzothiophen-5-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-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID165406696
Molecular FormulaC27H25FN6OS
Molecular Weight500.60 g/mol
Exact Mass500.18
IUPAC Name(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
InChIKeyLQSRIPAMJVTBAV-FQEVSTJZSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzothiophen-5-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-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 165406696) is (3S)-N-(1-benzothiophen-5-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-5-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-5-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)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F.
What is the InChIKey of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is LQSRIPAMJVTBAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1.
What are the key properties of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(1-benzothiophen-5-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-5-ylmethyl)-1-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 165406696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).