1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

C29H35N9O3S — CID 170207598

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 170207598) has the molecular formula C29H35N9O3S and a molecular weight of 589.73 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 170207598
• Molecular Formula: C29H35N9O3S
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.26
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(CN3CCS(=O)(=NC)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H35N9O3S/c1-5-25(39)22-17-32-27(35-26-10-9-20(16-31-26)18-38-11-13-42(40,30-2)14-12-38)15-24(22)34-23-8-6-7-21(28(23)41-4)29-33-19-37(3)36-29/h6-10,15-17,19H,5,11-14,18H2,1-4H3,(H2,31,32,34,35)
• InChIKey: GPUQLVQMMXLVRM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 139.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 170207598) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(CN3CCS(=O)(=NC)CC3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is GPUQLVQMMXLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3S/c1-5-25(39)22-17-32-27(35-26-10-9-20(16-31-26)18-38-11-13-42(40,30-2)14-12-38)15-24(22)34-23-8-6-7-21(28(23)41-4)29-33-19-37(3)36-29/h6-10,15-17,19H,5,11-14,18H2,1-4H3,(H2,31,32,34,35).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 589.73 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[(1-methylimino-1-oxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170207598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).