3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C33H33F2N7O2S — CID 11948073

IUPAC3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H33F2N7O2S/c1-18-9-10-19(29(44)40-31-36-13-14-45-31)15-22(18)26-21-11-12-25(43)42(27-23(34)7-6-8-24(27)35)28(21)39-30(38-26)37-20-16-32(2,3)41-33(4,5)17-20/h6-15,20,41H,16-17H2,1-5H3,(H,36,40,44)(H,37,38,39)
InChIKeyWXMBBOQMYJGRKE-UHFFFAOYSA-N
MW629.74 g/mol
LogP6.46
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11948073) has the molecular formula C33H33F2N7O2S and a molecular weight of 629.74 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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID11948073
Molecular FormulaC33H33F2N7O2S
Molecular Weight629.74 g/mol
Exact Mass629.24
IUPAC Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NC2CC(C)(C)NC(C)(C)C2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C33H33F2N7O2S/c1-18-9-10-19(29(44)40-31-36-13-14-45-31)15-22(18)26-21-11-12-25(43)42(27-23(34)7-6-8-24(27)35)28(21)39-30(38-26)37-20-16-32(2,3)41-33(4,5)17-20/h6-15,20,41H,16-17H2,1-5H3,(H,36,40,44)(H,37,38,39)
InChIKeyWXMBBOQMYJGRKE-UHFFFAOYSA-N
XLogP6.46
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 11948073) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is WXMBBOQMYJGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2S/c1-18-9-10-19(29(44)40-31-36-13-14-45-31)15-22(18)26-21-11-12-25(43)42(27-23(34)7-6-8-24(27)35)28(21)39-30(38-26)37-20-16-32(2,3)41-33(4,5)17-20/h6-15,20,41H,16-17H2,1-5H3,(H,36,40,44)(H,37,38,39).
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 629.74 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).