3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol

C20H22ClF2N7O — CID 166015400

About 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol

3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 166015400) has the molecular formula C20H22ClF2N7O and a molecular weight of 449.89 g/mol. Its IUPAC name is 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol
• PubChem CID: 166015400
• Molecular Formula: C20H22ClF2N7O
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol
• SMILES: CC(C)(CO)CNc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(Cl)n2)n1
• InChI: InChI=1S/C20H22ClF2N7O/c1-19(2,11-31)10-25-17-28-16(13-5-4-6-15(21)27-13)29-18(30-17)26-12-7-8-24-14(9-12)20(3,22)23/h4-9,31H,10-11H2,1-3H3,(H2,24,25,26,28,29,30)
• InChIKey: SCVOYWMDXDOBQC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 108.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol (CID 166015400) is 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(Cl)n2)n1.

What is the InChIKey of 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol?

The InChIKey is SCVOYWMDXDOBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N7O/c1-19(2,11-31)10-25-17-28-16(13-5-4-6-15(21)27-13)29-18(30-17)26-12-7-8-24-14(9-12)20(3,22)23/h4-9,31H,10-11H2,1-3H3,(H2,24,25,26,28,29,30).

What are the key properties of 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol?

3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 449.89 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(6-chloro-2-pyridinyl)-6-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 166015400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).