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

C26H24FN7OS — CID 165406585

IUPACN-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCCN(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H24FN7OS/c1-17-3-5-20(12-22(17)27)34-14-21-24(31-34)29-15-30-25(21)32-8-2-9-33(16-32)26(35)28-13-18-4-6-23-19(11-18)7-10-36-23/h3-7,10-12,14-15H,2,8-9,13,16H2,1H3,(H,28,35)
InChIKeyRSMYIZJOYHIYIT-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.86
Rot. Bonds4

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

N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide (PubChem CID 165406585) has the molecular formula C26H24FN7OS and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide
PubChem CID165406585
Molecular FormulaC26H24FN7OS
Molecular Weight501.59 g/mol
Exact Mass501.17
IUPAC NameN-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide
SMILESCc1ccc(-n2cc3c(N4CCCN(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIInChI=1S/C26H24FN7OS/c1-17-3-5-20(12-22(17)27)34-14-21-24(31-34)29-15-30-25(21)32-8-2-9-33(16-32)26(35)28-13-18-4-6-23-19(11-18)7-10-36-23/h3-7,10-12,14-15H,2,8-9,13,16H2,1H3,(H,28,35)
InChIKeyRSMYIZJOYHIYIT-UHFFFAOYSA-N
XLogP4.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide?
The IUPAC name of N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide (CID 165406585) is N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide is Cc1ccc(-n2cc3c(N4CCCN(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F.
What is the InChIKey of N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide?
The InChIKey is RSMYIZJOYHIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7OS/c1-17-3-5-20(12-22(17)27)34-14-21-24(31-34)29-15-30-25(21)32-8-2-9-33(16-32)26(35)28-13-18-4-6-23-19(11-18)7-10-36-23/h3-7,10-12,14-15H,2,8-9,13,16H2,1H3,(H,28,35).
What are the key properties of N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide?
N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-ylmethyl)-3-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 165406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).