3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide

C25H26F2N4O3S — CID 87859038

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CC[NH+]([O-])C3c2c(F)cccc2F)c1
InChIInChI=1S/C25H26F2N4O3S/c1-4-11-28-24(32)15-9-8-14(2)17(13-15)21-16-10-12-31(33)23(20-18(26)6-5-7-19(20)27)22(16)30-25(29-21)35(3)34/h5-9,13,23,31H,4,10-12H2,1-3H3,(H,28,32)
InChIKeyWTDRNNPDRDYWSY-UHFFFAOYSA-N
MW500.57 g/mol
LogP2.64
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 87859038) has the molecular formula C25H26F2N4O3S and a molecular weight of 500.57 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide
PubChem CID87859038
Molecular FormulaC25H26F2N4O3S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CC[NH+]([O-])C3c2c(F)cccc2F)c1
InChIInChI=1S/C25H26F2N4O3S/c1-4-11-28-24(32)15-9-8-14(2)17(13-15)21-16-10-12-31(33)23(20-18(26)6-5-7-19(20)27)22(16)30-25(29-21)35(3)34/h5-9,13,23,31H,4,10-12H2,1-3H3,(H,28,32)
InChIKeyWTDRNNPDRDYWSY-UHFFFAOYSA-N
XLogP2.64
TPSA99.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide 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

(r)-2-Amino-7-(4-fluoro-2-(6-hydroxypyridin-2-yl)phenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6h)-one
CID 57450694
US9877957, Example 38
CID 118930614
N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
CID 169080959
3-[8-(2,6-difluorophenyl)-2-(hexahydro-1H-azepin-1-yl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1-methylethyl)benzamide
CID 11613485
N-butan-2-yl-3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
CID 11947898
3-[2-(4-amino-1-piperidinyl)-8-(2,6-difluorophenyl)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl]-N-cyclopropyl-4-methylbenzamide
CID 11947899
N-cyclopropyl-3-(8-(2,6-difluorophenyl)-7-oxo-2-{[2-(propylamino)ethyl]amino}-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl)-4-methylbenzamide
CID 11947934
N-butan-2-yl-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide
CID 11947935
3-{8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl}-N-[2-(4-fluorophenyl)ethyl]-4-methylbenzamide
CID 11947936
3-[2-(4-amino-1-piperidinyl)-8-(2,6-difluorophenyl)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 11947937
3-{8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl}-4-methyl-N-(2-phenylethyl)benzamide
CID 11947938
3-(8-(2,6-difluorophenyl)-2-{[2-(methylamino)ethyl]amino}-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl)-4-methyl-N-(2-phenylethyl)benzamide
CID 11947977

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide (CID 87859038) is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CC[NH+]([O-])C3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide?
The InChIKey is WTDRNNPDRDYWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3S/c1-4-11-28-24(32)15-9-8-14(2)17(13-15)21-16-10-12-31(33)23(20-18(26)6-5-7-19(20)27)22(16)30-25(29-21)35(3)34/h5-9,13,23,31H,4,10-12H2,1-3H3,(H,28,32).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 500.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 87859038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).