4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine

C23H26F3N5O2S — CID 164918950

IUPAC4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine
SMILESCNc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-12(15-5-4-6-16(19(15)24)20(25)26)28-22-18-11-17(14-7-9-34(32,33)10-8-14)21(27-3)31-23(18)30-13(2)29-22/h4-6,11-12,14,20H,7-10H2,1-3H3,(H2,27,28,29,30,31)/t12-/m1/s1
InChIKeyHSODGMXAZOVGAE-GFCCVEGCSA-N
MW493.56 g/mol
LogP4.92
Rot. Bonds6

About 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 164918950) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine
PubChem CID164918950
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine
SMILESCNc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C23H26F3N5O2S/c1-12(15-5-4-6-16(19(15)24)20(25)26)28-22-18-11-17(14-7-9-34(32,33)10-8-14)21(27-3)31-23(18)30-13(2)29-22/h4-6,11-12,14,20H,7-10H2,1-3H3,(H2,27,28,29,30,31)/t12-/m1/s1
InChIKeyHSODGMXAZOVGAE-GFCCVEGCSA-N
XLogP4.92
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine (CID 164918950) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine is CNc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine?
The InChIKey is HSODGMXAZOVGAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-12(15-5-4-6-16(19(15)24)20(25)26)28-22-18-11-17(14-7-9-34(32,33)10-8-14)21(27-3)31-23(18)30-13(2)29-22/h4-6,11-12,14,20H,7-10H2,1-3H3,(H2,27,28,29,30,31)/t12-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine?
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 493.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-7-N,2-dimethylpyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 164918950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).