3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

C36H35F3N6O2 — CID 11949536

IUPAC3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C36H35F3N6O2/c1-20-9-10-21(33(47)40-23-13-11-22(37)12-14-23)17-26(20)30-25-15-16-29(46)45(31-27(38)7-6-8-28(31)39)32(25)43-34(42-30)41-24-18-35(2,3)44-36(4,5)19-24/h6-17,24,44H,18-19H2,1-5H3,(H,40,47)(H,41,42,43)
InChIKeyFWIMJSZEAQGRRA-UHFFFAOYSA-N
MW640.71 g/mol
LogP7.15
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide

3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (PubChem CID 11949536) has the molecular formula C36H35F3N6O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
PubChem CID11949536
Molecular FormulaC36H35F3N6O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C36H35F3N6O2/c1-20-9-10-21(33(47)40-23-13-11-22(37)12-14-23)17-26(20)30-25-15-16-29(46)45(31-27(38)7-6-8-28(31)39)32(25)43-34(42-30)41-24-18-35(2,3)44-36(4,5)19-24/h6-17,24,44H,18-19H2,1-5H3,(H,40,47)(H,41,42,43)
InChIKeyFWIMJSZEAQGRRA-UHFFFAOYSA-N
XLogP7.15
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide (CID 11949536) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?
The InChIKey is FWIMJSZEAQGRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N6O2/c1-20-9-10-21(33(47)40-23-13-11-22(37)12-14-23)17-26(20)30-25-15-16-29(46)45(31-27(38)7-6-8-28(31)39)32(25)43-34(42-30)41-24-18-35(2,3)44-36(4,5)19-24/h6-17,24,44H,18-19H2,1-5H3,(H,40,47)(H,41,42,43).
What are the key properties of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide?
3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide has a molecular weight of 640.71 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 11949536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).