4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile

C35H36F2N6 — CID 170624221

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile
SMILESCc1c(C#N)c(-c2cccc3cccc(F)c23)c(F)c2nc(CCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12
InChIInChI=1S/C35H36F2N6/c1-21-26(18-38)31(25-8-2-6-22-7-3-9-27(36)30(22)25)32(37)33-29(21)34(42-19-23-10-11-24(20-42)39-23)41-28(40-33)12-15-35-13-4-16-43(35)17-5-14-35/h2-3,6-9,23-24,39H,4-5,10-17,19-20H2,1H3
InChIKeyRIINIFXOJFLLCD-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.41
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile (PubChem CID 170624221) has the molecular formula C35H36F2N6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile
PubChem CID170624221
Molecular FormulaC35H36F2N6
Molecular Weight578.71 g/mol
Exact Mass578.30
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile
SMILESCc1c(C#N)c(-c2cccc3cccc(F)c23)c(F)c2nc(CCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12
InChIInChI=1S/C35H36F2N6/c1-21-26(18-38)31(25-8-2-6-22-7-3-9-27(36)30(22)25)32(37)33-29(21)34(42-19-23-10-11-24(20-42)39-23)41-28(40-33)12-15-35-13-4-16-43(35)17-5-14-35/h2-3,6-9,23-24,39H,4-5,10-17,19-20H2,1H3
InChIKeyRIINIFXOJFLLCD-UHFFFAOYSA-N
XLogP6.41
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230339981, Example 193
CID 169315232
US20230339981, Example 192
CID 169315368
US11453683, Example 218
CID 156124958
US20240217982, Example 11-8
CID 167207442
4-[2-(1,8-Diazaspiro[4.5]decan-8-yl)-6-[2-fluoro-6-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-fluorobenzonitrile
CID 169711812
US20240217982, Example 11-2
CID 171748789
US20240217982, Example 11-3
CID 171748793
US20240217982, Example 11-5
CID 171748798
US20240217982, Example 11-7
CID 171748799
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 171990949
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 171990951
WO2025049274, Example 10
CID 176919418

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile (CID 170624221) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile is Cc1c(C#N)c(-c2cccc3cccc(F)c23)c(F)c2nc(CCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c12.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile?
The InChIKey is RIINIFXOJFLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6/c1-21-26(18-38)31(25-8-2-6-22-7-3-9-27(36)30(22)25)32(37)33-29(21)34(42-19-23-10-11-24(20-42)39-23)41-28(40-33)12-15-35-13-4-16-43(35)17-5-14-35/h2-3,6-9,23-24,39H,4-5,10-17,19-20H2,1H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile has a molecular weight of 578.71 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylquinazoline-6-carbonitrile is sourced from PubChem (CID 170624221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).