N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide

C28H31FN8O3S — CID 71102657

About N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide

N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide (PubChem CID 71102657) has the molecular formula C28H31FN8O3S and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
• PubChem CID: 71102657
• Molecular Formula: C28H31FN8O3S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(CN3CCS(=O)(=O)CC3)cc2Nc2cc(NC(=O)c3cccc(CF)c3)ccc2C)ncn1
• InChI: InChI=1S/C28H31FN8O3S/c1-19-6-7-22(33-28(38)21-5-3-4-20(12-21)16-29)13-24(19)34-27-14-23(17-36-8-10-41(39,40)11-9-36)35-37(27)26-15-25(30-2)31-18-32-26/h3-7,12-15,18,34H,8-11,16-17H2,1-2H3,(H,33,38)(H,30,31,32)
• InChIKey: IPAFNVSQUVDWIM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?

The IUPAC name of N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide (CID 71102657) is N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?

The canonical SMILES for N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide is CNc1cc(-n2nc(CN3CCS(=O)(=O)CC3)cc2Nc2cc(NC(=O)c3cccc(CF)c3)ccc2C)ncn1.

What is the InChIKey of N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?

The InChIKey is IPAFNVSQUVDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3S/c1-19-6-7-22(33-28(38)21-5-3-4-20(12-21)16-29)13-24(19)34-27-14-23(17-36-8-10-41(39,40)11-9-36)35-37(27)26-15-25(30-2)31-18-32-26/h3-7,12-15,18,34H,8-11,16-17H2,1-2H3,(H,33,38)(H,30,31,32).

What are the key properties of N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?

N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide has a molecular weight of 578.67 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide is sourced from PubChem (CID 71102657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).