N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone

C44H46F6N10O3S — CID 170346939

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone (PubChem CID 170346939) has the molecular formula C44H46F6N10O3S and a molecular weight of 908.97 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone
• PubChem CID: 170346939
• Molecular Formula: C44H46F6N10O3S
• Molecular Weight: 908.97 g/mol
• Exact Mass: 908.34
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C1.Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCCS3(=O)=O)c(C)nc2n1
• InChI: InChI=1S/C23H24F3N5O.C21H22F3N5O2S/c1-12-18(6-5-7-20(12)23(24,25)26)13(2)28-22-19-8-16(17-10-31(11-17)15(4)32)9-27-21(19)29-14(3)30-22;1-11(14-6-4-7-15(18(14)22)19(23)24)25-20-16-10-17(29-8-5-9-32(29,30)31)12(2)26-21(16)28-13(3)27-20/h5-9,13,17H,10-11H2,1-4H3,(H,27,28,29,30);4,6-7,10-11,19H,5,8-9H2,1-3H3,(H,25,26,27,28)/t13-;11-/m11/s1
• InChIKey: OHXYWRCJCTUYBS-XOLGZOETSA-N
• XLogP: 9.21
• TPSA: 159.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.97
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone (CID 170346939) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cnc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)C1.Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCCS3(=O)=O)c(C)nc2n1.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone?

The InChIKey is OHXYWRCJCTUYBS-XOLGZOETSA-N. The full InChI is InChI=1S/C23H24F3N5O.C21H22F3N5O2S/c1-12-18(6-5-7-20(12)23(24,25)26)13(2)28-22-19-8-16(17-10-31(11-17)15(4)32)9-27-21(19)29-14(3)30-22;1-11(14-6-4-7-15(18(14)22)19(23)24)25-20-16-10-17(29-8-5-9-32(29,30)31)12(2)26-21(16)28-13(3)27-20/h5-9,13,17H,10-11H2,1-4H3,(H,27,28,29,30);4,6-7,10-11,19H,5,8-9H2,1-3H3,(H,25,26,27,28)/t13-;11-/m11/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone has a molecular weight of 908.97 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine;1-[3-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 170346939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).