4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine

C27H31FN8O3S — CID 145191323

About 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine (PubChem CID 145191323) has the molecular formula C27H31FN8O3S and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine
• PubChem CID: 145191323
• Molecular Formula: C27H31FN8O3S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.22
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC2CC(OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1
• InChI: InChI=1S/C27H31FN8O3S/c1-17(2)39-20-11-21(16-35(15-20)26-30-13-19(28)14-31-26)40-34-27-33-32-25(18-7-6-10-29-12-18)36(27)24-22(37-3)8-5-9-23(24)38-4/h5-10,12-14,17,20-21H,11,15-16H2,1-4H3,(H,33,34)
• InChIKey: FSFNZRWOLZRCIA-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.41
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-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine (CID 145191323) is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC2CC(OC(C)C)CN(c3ncc(F)cn3)C2)nnc1-c1cccnc1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine?

The InChIKey is FSFNZRWOLZRCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3S/c1-17(2)39-20-11-21(16-35(15-20)26-30-13-19(28)14-31-26)40-34-27-33-32-25(18-7-6-10-29-12-18)36(27)24-22(37-3)8-5-9-23(24)38-4/h5-10,12-14,17,20-21H,11,15-16H2,1-4H3,(H,33,34).

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine has a molecular weight of 566.66 g/mol, XLogP of 4.41, 10 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-[1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidin-3-yl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).