4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline

C30H34F3N7O2 — CID 175081549

About 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline

4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline (PubChem CID 175081549) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline.

Molecular Properties

• Compound Name: 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline
• PubChem CID: 175081549
• Molecular Formula: C30H34F3N7O2
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.27
• IUPAC Name: 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline
• SMILES: Cc1ccc2[nH]ncc2c1-c1cc2nc(OCC3CCCN3C)nc(N3CCC4(CC3)CNC4)c2cc1OC(F)(F)F
• InChI: InChI=1S/C30H34F3N7O2/c1-18-5-6-23-22(14-35-38-23)26(18)21-12-24-20(13-25(21)42-30(31,32)33)27(40-10-7-29(8-11-40)16-34-17-29)37-28(36-24)41-15-19-4-3-9-39(19)2/h5-6,12-14,19,34H,3-4,7-11,15-17H2,1-2H3,(H,35,38)
• InChIKey: XDYXWZZTEZCBMA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 91.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline?

The IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline (CID 175081549) is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline.

What is the SMILES notation for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline?

The canonical SMILES for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline is Cc1ccc2[nH]ncc2c1-c1cc2nc(OCC3CCCN3C)nc(N3CCC4(CC3)CNC4)c2cc1OC(F)(F)F.

What is the InChIKey of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline?

The InChIKey is XDYXWZZTEZCBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-18-5-6-23-22(14-35-38-23)26(18)21-12-24-20(13-25(21)42-30(31,32)33)27(40-10-7-29(8-11-40)16-34-17-29)37-28(36-24)41-15-19-4-3-9-39(19)2/h5-6,12-14,19,34H,3-4,7-11,15-17H2,1-2H3,(H,35,38).

What are the key properties of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline?

4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline has a molecular weight of 581.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethoxy)quinazoline is sourced from PubChem (CID 175081549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).