N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

C23H25F3N4O3S — CID 175275047

IUPACN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F3N4O3S/c1-12(15-5-4-6-16(19(15)24)20(25)26)27-21-18-11-17(14-7-9-34(31,32)10-8-14)23(33-3)30-22(18)29-13(2)28-21/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,29,30)
InChIKeyUPMJRRRECVSDNL-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.88
Rot. Bonds6

About N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 175275047) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID175275047
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC NameN-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F3N4O3S/c1-12(15-5-4-6-16(19(15)24)20(25)26)27-21-18-11-17(14-7-9-34(31,32)10-8-14)23(33-3)30-22(18)29-13(2)28-21/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,29,30)
InChIKeyUPMJRRRECVSDNL-UHFFFAOYSA-N
XLogP4.88
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine 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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175787762
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918869
curium;N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-2,3,5,6-tetrahydrothiopyran-4-id-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918509
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-[2-(dimethylamino)ethoxy]-6-(1-imino-1-oxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164918131
6-(1,1-dioxothian-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164919055
2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethanol
CID 164918150
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376173
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918423
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine
CID 164918584
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 175275047) is N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is COc1nc2nc(C)nc(NC(C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is UPMJRRRECVSDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-12(15-5-4-6-16(19(15)24)20(25)26)27-21-18-11-17(14-7-9-34(31,32)10-8-14)23(33-3)30-22(18)29-13(2)28-21/h4-6,11-12,14,20H,7-10H2,1-3H3,(H,27,28,29,30).
What are the key properties of N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 494.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).