4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one

C23H23F3N4OS — CID 166546242

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one (PubChem CID 166546242) has the molecular formula C23H23F3N4OS and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 166546242
• Molecular Formula: C23H23F3N4OS
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.15
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCSCC3)n(C)c(=O)c2n1
• InChI: InChI=1S/C23H23F3N4OS/c1-12(15-5-4-6-16(19(15)24)21(25)26)27-22-17-11-18(14-7-9-32-10-8-14)30(3)23(31)20(17)28-13(2)29-22/h4-7,11-12,21H,8-10H2,1-3H3,(H,27,28,29)/t12-/m1/s1
• InChIKey: CXEODVCGFAVNSI-GFCCVEGCSA-N
• XLogP: 5.41
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one (CID 166546242) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3=CCSCC3)n(C)c(=O)c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?

The InChIKey is CXEODVCGFAVNSI-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23F3N4OS/c1-12(15-5-4-6-16(19(15)24)21(25)26)27-22-17-11-18(14-7-9-32-10-8-14)30(3)23(31)20(17)28-13(2)29-22/h4-7,11-12,21H,8-10H2,1-3H3,(H,27,28,29)/t12-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one has a molecular weight of 460.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3,6-dihydro-2H-thiopyran-4-yl)-2,7-dimethylpyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 166546242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).