3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol

C30H34FN7O4 — CID 146650700

About 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol

3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol (PubChem CID 146650700) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol
• PubChem CID: 146650700
• Molecular Formula: C30H34FN7O4
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.27
• IUPAC Name: 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol
• SMILES: CCn1cc(C2(O)CCCC(c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5OC)n4n3)C2)cn1
• InChI: InChI=1S/C30H34FN7O4/c1-5-37-17-20(16-33-37)30(39)10-6-7-18(14-30)27-35-28-22-12-23(31)26(42-4)13-24(22)34-29(38(28)36-27)32-15-19-8-9-21(40-2)11-25(19)41-3/h8-9,11-13,16-18,39H,5-7,10,14-15H2,1-4H3,(H,32,34)
• InChIKey: PLKOANDRSGFJMR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol?

The IUPAC name of 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol (CID 146650700) is 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol.

What is the SMILES notation for 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol?

The canonical SMILES for 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol is CCn1cc(C2(O)CCCC(c3nc4c5cc(F)c(OC)cc5nc(NCc5ccc(OC)cc5OC)n4n3)C2)cn1.

What is the InChIKey of 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol?

The InChIKey is PLKOANDRSGFJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-5-37-17-20(16-33-37)30(39)10-6-7-18(14-30)27-35-28-22-12-23(31)26(42-4)13-24(22)34-29(38(28)36-27)32-15-19-8-9-21(40-2)11-25(19)41-3/h8-9,11-13,16-18,39H,5-7,10,14-15H2,1-4H3,(H,32,34).

What are the key properties of 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol?

3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol has a molecular weight of 575.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1-(1-ethylpyrazol-4-yl)cyclohexan-1-ol is sourced from PubChem (CID 146650700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).