4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

C20H26ClN7O2S — CID 155418329

About 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 155418329) has the molecular formula C20H26ClN7O2S and a molecular weight of 464.00 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 155418329
• Molecular Formula: C20H26ClN7O2S
• Molecular Weight: 464.00 g/mol
• Exact Mass: 463.16
• IUPAC Name: 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: CC[C@@H](C)n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1
• InChI: InChI=1S/C20H26ClN7O2S/c1-6-12(2)28-19(15-8-7-9-16(24-15)29-4)25-26-20(28)27-31-13(3)17(30-5)18-22-10-14(21)11-23-18/h7-13,17H,6H2,1-5H3,(H,26,27)/t12-,13?,17?/m1/s1
• InChIKey: APTVZVVYKMVGPO-SFYCDEOASA-N
• XLogP: 4.60
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.00
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 155418329) is 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is CC[C@@H](C)n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1.

What is the InChIKey of 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The InChIKey is APTVZVVYKMVGPO-SFYCDEOASA-N. The full InChI is InChI=1S/C20H26ClN7O2S/c1-6-12(2)28-19(15-8-7-9-16(24-15)29-4)25-26-20(28)27-31-13(3)17(30-5)18-22-10-14(21)11-23-18/h7-13,17H,6H2,1-5H3,(H,26,27)/t12-,13?,17?/m1/s1.

What are the key properties of 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 464.00 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155418329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).