(3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

C24H28N10O5S — CID 146417051

About (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide

(3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (PubChem CID 146417051) has the molecular formula C24H28N10O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
• PubChem CID: 146417051
• Molecular Formula: C24H28N10O5S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.20
• IUPAC Name: (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](OC)CN(c3ncc(C)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C24H28N10O5S/c1-15-9-26-23(27-10-15)33-12-17(37-2)8-18(13-33)40(35,36)32-24-31-30-20(16-6-5-7-25-11-16)34(24)19-21(38-3)28-14-29-22(19)39-4/h5-7,9-11,14,17-18H,8,12-13H2,1-4H3,(H,31,32)/t17-,18+/m1/s1
• InChIKey: JZXNIFMHVMRDQP-MSOLQXFVSA-N
• XLogP: 1.27
• TPSA: 172.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?

The IUPAC name of (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide (CID 146417051) is (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide.

What is the SMILES notation for (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?

The canonical SMILES for (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@H]2C[C@@H](OC)CN(c3ncc(C)cn3)C2)nnc1-c1cccnc1.

What is the InChIKey of (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?

The InChIKey is JZXNIFMHVMRDQP-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H28N10O5S/c1-15-9-26-23(27-10-15)33-12-17(37-2)8-18(13-33)40(35,36)32-24-31-30-20(16-6-5-7-25-11-16)34(24)19-21(38-3)28-14-29-22(19)39-4/h5-7,9-11,14,17-18H,8,12-13H2,1-4H3,(H,31,32)/t17-,18+/m1/s1.

What are the key properties of (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide?

(3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide has a molecular weight of 568.62 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-5-methoxy-1-(5-methylpyrimidin-2-yl)piperidine-3-sulfonamide is sourced from PubChem (CID 146417051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).