4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one

C24H28F3N5O5S — CID 163257722

About 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163257722) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163257722
• Molecular Formula: C24H28F3N5O5S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one
• SMILES: COc1nc2[nH]c(=O)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C24H28F3N5O5S/c1-13(14-6-5-7-16(18(14)25)24(26,27)23(2,3)34)28-19-15-12-17(32-8-10-38(35,36)11-9-32)21(37-4)29-20(15)31-22(33)30-19/h5-7,12-13,34H,8-11H2,1-4H3,(H2,28,29,30,31,33)/t13-/m1/s1
• InChIKey: BBDSNMHDSMYEDF-CYBMUJFWSA-N
• XLogP: 2.74
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one (CID 163257722) is 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one is COc1nc2[nH]c(=O)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1N1CCS(=O)(=O)CC1.

What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BBDSNMHDSMYEDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-13(14-6-5-7-16(18(14)25)24(26,27)23(2,3)34)28-19-15-12-17(32-8-10-38(35,36)11-9-32)21(37-4)29-20(15)31-22(33)30-19/h5-7,12-13,34H,8-11H2,1-4H3,(H2,28,29,30,31,33)/t13-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one?

4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 555.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxy-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163257722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).