N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid

C51H37F4N7O5S2 — CID 159692777

IUPACN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CSc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C29H22F2N4O2S.C22H15F2N3O3S/c1-17-11-12-19(28(37)32-16-18-7-4-3-5-8-18)15-21(17)25-20-13-14-24(36)35(27(20)34-29(33-25)38-2)26-22(30)9-6-10-23(26)31;1-11-6-7-12(21(29)30)10-14(11)18-13-8-9-17(28)27(20(13)26-22(25-18)31-2)19-15(23)4-3-5-16(19)24/h3-15H,16H2,1-2H3,(H,32,37);3-10H,1-2H3,(H,29,30)
InChIKeyMWPXCZFXXAIBQV-UHFFFAOYSA-N
MW968.03 g/mol
LogP10.14
Rot. Bonds10

About N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid

N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 159692777) has the molecular formula C51H37F4N7O5S2 and a molecular weight of 968.03 g/mol. Its IUPAC name is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
PubChem CID159692777
Molecular FormulaC51H37F4N7O5S2
Molecular Weight968.03 g/mol
Exact Mass967.22
IUPAC NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CSc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C29H22F2N4O2S.C22H15F2N3O3S/c1-17-11-12-19(28(37)32-16-18-7-4-3-5-8-18)15-21(17)25-20-13-14-24(36)35(27(20)34-29(33-25)38-2)26-22(30)9-6-10-23(26)31;1-11-6-7-12(21(29)30)10-14(11)18-13-8-9-17(28)27(20(13)26-22(25-18)31-2)19-15(23)4-3-5-16(19)24/h3-15H,16H2,1-2H3,(H,32,37);3-10H,1-2H3,(H,29,30)
InChIKeyMWPXCZFXXAIBQV-UHFFFAOYSA-N
XLogP10.14
TPSA161.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.03
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
CID 159511321
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 59212685
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2-phenylethyl)benzamide
CID 11947897
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 11948281
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-fluoroethyl)-4-methylbenzamide;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid
CID 161157008
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 159630457
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 11948181
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59212732
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-heptyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 67512374
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59212716
N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide
CID 143596937
3-[8-(2,6-difluorophenyl)-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 143596905

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 159692777) is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The canonical SMILES for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid is CSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CSc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The InChIKey is MWPXCZFXXAIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O2S.C22H15F2N3O3S/c1-17-11-12-19(28(37)32-16-18-7-4-3-5-8-18)15-21(17)25-20-13-14-24(36)35(27(20)34-29(33-25)38-2)26-22(30)9-6-10-23(26)31;1-11-6-7-12(21(29)30)10-14(11)18-13-8-9-17(28)27(20(13)26-22(25-18)31-2)19-15(23)4-3-5-16(19)24/h3-15H,16H2,1-2H3,(H,32,37);3-10H,1-2H3,(H,29,30).
What are the key properties of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid?
N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 968.03 g/mol, XLogP of 10.14, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 159692777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).