4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

C25H29N7O4S — CID 147624299

About 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 147624299) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 147624299
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(-c2nnc(NS[C@@H](C)[C@H](OC)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H29N7O4S/c1-15(23(36-6)17-13-26-16(2)27-14-17)37-31-25-30-29-24(18-9-7-12-21(28-18)35-5)32(25)22-19(33-3)10-8-11-20(22)34-4/h7-15,23H,1-6H3,(H,30,31)/t15-,23-/m0/s1
• InChIKey: GELZNWWPYHFCKW-WNSKOXEYSA-N
• XLogP: 4.29
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 147624299) is 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(-c2nnc(NS[C@@H](C)[C@H](OC)c3cnc(C)nc3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The InChIKey is GELZNWWPYHFCKW-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-15(23(36-6)17-13-26-16(2)27-14-17)37-31-25-30-29-24(18-9-7-12-21(28-18)35-5)32(25)22-19(33-3)10-8-11-20(22)34-4/h7-15,23H,1-6H3,(H,30,31)/t15-,23-/m0/s1.

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 523.62 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[(1R,2S)-1-methoxy-1-(2-methylpyrimidin-5-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 147624299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).