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

C23H25F3N4O2S — CID 164918107

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(C)nc2n1
InChIInChI=1S/C23H25F3N4O2S/c1-12(16-5-4-6-17(20(16)24)21(25)26)27-22-19-11-18(15-7-9-33(31,32)10-8-15)13(2)28-23(19)30-14(3)29-22/h4-6,11-12,15,21H,7-10H2,1-3H3,(H,27,28,29,30)/t12-/m1/s1
InChIKeyJTUQEZZLHCJJCW-GFCCVEGCSA-N
MW478.54 g/mol
LogP5.18
Rot. Bonds5

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

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918107) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918107
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(C)nc2n1
InChIInChI=1S/C23H25F3N4O2S/c1-12(16-5-4-6-17(20(16)24)21(25)26)27-22-19-11-18(15-7-9-33(31,32)10-8-15)13(2)28-23(19)30-14(3)29-22/h4-6,11-12,15,21H,7-10H2,1-3H3,(H,27,28,29,30)/t12-/m1/s1
InChIKeyJTUQEZZLHCJJCW-GFCCVEGCSA-N
XLogP5.18
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[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
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]-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-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164919180
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
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
6-N-cyclopentyl-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidine-4,6-diamine
CID 166527364
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(C)nc2n1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is JTUQEZZLHCJJCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-12(16-5-4-6-17(20(16)24)21(25)26)27-22-19-11-18(15-7-9-33(31,32)10-8-15)13(2)28-23(19)30-14(3)29-22/h4-6,11-12,15,21H,7-10H2,1-3H3,(H,27,28,29,30)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 478.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).