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

C24H26F3N5O4S — CID 164918584

About 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

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 (PubChem CID 164918584) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164918584
• Molecular Formula: C24H26F3N5O4S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.17
• IUPAC Name: 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
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCS(=O)(=O)CC3)c(OC3COC3)nc2n1
• InChI: InChI=1S/C24H26F3N5O4S/c1-13(16-4-3-5-17(20(16)25)21(26)27)28-22-18-10-19(32-6-8-37(33,34)9-7-32)24(36-15-11-35-12-15)31-23(18)30-14(2)29-22/h3-5,10,13,15,21H,6-9,11-12H2,1-2H3,(H,28,29,30,31)/t13-/m1/s1
• InChIKey: UIXIIGHDQLARGE-CYBMUJFWSA-N
• XLogP: 3.60
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCS(=O)(=O)CC3)c(OC3COC3)nc2n1.

What is the InChIKey of 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?

The InChIKey is UIXIIGHDQLARGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-13(16-4-3-5-17(20(16)25)21(26)27)28-22-18-10-19(32-6-8-37(33,34)9-7-32)24(36-15-11-35-12-15)31-23(18)30-14(2)29-22/h3-5,10,13,15,21H,6-9,11-12H2,1-2H3,(H,28,29,30,31)/t13-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 537.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-7-(oxetan-3-yloxy)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).