12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide

C32H20F2N8O6S — CID 140509215

IUPAC12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
SMILESCc1c(-c2nc(NCc3ncc[nH]3)nc3c2ccc(=O)n3-c2c(F)cccc2F)c2oc(=O)ccc(=O)oc1cc2C(=O)Nc1nccs1
InChIInChI=1S/C32H20F2N8O6S/c1-15-20-13-17(30(46)41-32-37-11-12-49-32)28(48-24(45)8-7-23(44)47-20)25(15)26-16-5-6-22(43)42(27-18(33)3-2-4-19(27)34)29(16)40-31(39-26)38-14-21-35-9-10-36-21/h2-13H,14H2,1H3,(H,35,36)(H,37,41,46)(H,38,39,40)/b8-7-
InChIKeyYQSYEVXHOROSCP-FPLPWBNLSA-N
MW682.63 g/mol
LogP4.70
Rot. Bonds7

About 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide

12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide (PubChem CID 140509215) has the molecular formula C32H20F2N8O6S and a molecular weight of 682.63 g/mol. Its IUPAC name is 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide.

Molecular Properties

Compound Name12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
PubChem CID140509215
Molecular FormulaC32H20F2N8O6S
Molecular Weight682.63 g/mol
Exact Mass682.12
IUPAC Name12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
SMILESCc1c(-c2nc(NCc3ncc[nH]3)nc3c2ccc(=O)n3-c2c(F)cccc2F)c2oc(=O)ccc(=O)oc1cc2C(=O)Nc1nccs1
InChIInChI=1S/C32H20F2N8O6S/c1-15-20-13-17(30(46)41-32-37-11-12-49-32)28(48-24(45)8-7-23(44)47-20)25(15)26-16-5-6-22(43)42(27-18(33)3-2-4-19(27)34)29(16)40-31(39-26)38-14-21-35-9-10-36-21/h2-13H,14H2,1H3,(H,35,36)(H,37,41,46)(H,38,39,40)/b8-7-
InChIKeyYQSYEVXHOROSCP-FPLPWBNLSA-N
XLogP4.70
TPSA190.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The IUPAC name of 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide (CID 140509215) is 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide.
What is the SMILES notation for 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The canonical SMILES for 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide is Cc1c(-c2nc(NCc3ncc[nH]3)nc3c2ccc(=O)n3-c2c(F)cccc2F)c2oc(=O)ccc(=O)oc1cc2C(=O)Nc1nccs1.
What is the InChIKey of 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
The InChIKey is YQSYEVXHOROSCP-FPLPWBNLSA-N. The full InChI is InChI=1S/C32H20F2N8O6S/c1-15-20-13-17(30(46)41-32-37-11-12-49-32)28(48-24(45)8-7-23(44)47-20)25(15)26-16-5-6-22(43)42(27-18(33)3-2-4-19(27)34)29(16)40-31(39-26)38-14-21-35-9-10-36-21/h2-13H,14H2,1H3,(H,35,36)(H,37,41,46)(H,38,39,40)/b8-7-.
What are the key properties of 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide?
12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide has a molecular weight of 682.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-11-methyl-3,6-dioxo-N-(1,3-thiazol-2-yl)-2,7-dioxabicyclo[6.2.2]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide is sourced from PubChem (CID 140509215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).