6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol

C42H48FN9O3 — CID 170954729

About 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol

6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol (PubChem CID 170954729) has the molecular formula C42H48FN9O3 and a molecular weight of 745.90 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol
• PubChem CID: 170954729
• Molecular Formula: C42H48FN9O3
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.39
• IUPAC Name: 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1
• InChI: InChI=1S/C42H48FN9O3/c1-22(2)24(4)52-20-36(49-50-52)27-9-6-25(7-10-27)8-13-30-34(43)16-35-33(18-45-48-35)37(30)38-31(26-11-12-26)15-32-39(40(38)53)46-42(55-21-23(3)54-5)47-41(32)51-19-28-14-29(51)17-44-28/h6-7,9-10,15-16,18,20,22-24,26,28-29,44,53H,8,11-14,17,19,21H2,1-5H3,(H,45,48)/t23-,24?,28?,29?/m0/s1
• InChIKey: ZMGFKIUJSIFBJX-GVEKNBEWSA-N
• XLogP: 7.12
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol?

The IUPAC name of 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol (CID 170954729) is 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol.

What is the SMILES notation for 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol?

The canonical SMILES for 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1.

What is the InChIKey of 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol?

The InChIKey is ZMGFKIUJSIFBJX-GVEKNBEWSA-N. The full InChI is InChI=1S/C42H48FN9O3/c1-22(2)24(4)52-20-36(49-50-52)27-9-6-25(7-10-27)8-13-30-34(43)16-35-33(18-45-48-35)37(30)38-31(26-11-12-26)15-32-39(40(38)53)46-42(55-21-23(3)54-5)47-41(32)51-19-28-14-29(51)17-44-28/h6-7,9-10,15-16,18,20,22-24,26,28-29,44,53H,8,11-14,17,19,21H2,1-5H3,(H,45,48)/t23-,24?,28?,29?/m0/s1.

What are the key properties of 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol?

6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol has a molecular weight of 745.90 g/mol, XLogP of 7.12, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-[6-fluoro-5-[2-[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]ethyl]-1H-indazol-4-yl]-2-[(2S)-2-methoxypropoxy]quinazolin-8-ol is sourced from PubChem (CID 170954729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).