1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine

C37H41F3N6 — CID 170623990

IUPAC1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine
SMILESC=C(N)N1C2CCC1CN(c1nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)c(F)c(CC)c13)C2
InChIInChI=1S/C37H41F3N6/c1-3-26-32-35(34(40)31(33(26)39)27-10-4-8-23-9-5-11-28(38)30(23)27)42-29(14-17-37-15-6-18-45(37)19-7-16-37)43-36(32)44-20-24-12-13-25(21-44)46(24)22(2)41/h4-5,8-11,24-25H,2-3,6-7,12-21,41H2,1H3
InChIKeyNAAATXXSVKKPQF-UHFFFAOYSA-N
MW626.77 g/mol
LogP7.07
Rot. Bonds7

About 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine

1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine (PubChem CID 170623990) has the molecular formula C37H41F3N6 and a molecular weight of 626.77 g/mol. Its IUPAC name is 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine.

Molecular Properties

Compound Name1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine
PubChem CID170623990
Molecular FormulaC37H41F3N6
Molecular Weight626.77 g/mol
Exact Mass626.33
IUPAC Name1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine
SMILESC=C(N)N1C2CCC1CN(c1nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)c(F)c(CC)c13)C2
InChIInChI=1S/C37H41F3N6/c1-3-26-32-35(34(40)31(33(26)39)27-10-4-8-23-9-5-11-28(38)30(23)27)42-29(14-17-37-15-6-18-45(37)19-7-16-37)43-36(32)44-20-24-12-13-25(21-44)46(24)22(2)41/h4-5,8-11,24-25H,2-3,6-7,12-21,41H2,1H3
InChIKeyNAAATXXSVKKPQF-UHFFFAOYSA-N
XLogP7.07
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US20230339981, Example 193
CID 169315232
US20230339981, Example 192
CID 169315368
US11453683, Example 218
CID 156124958
US20240217982, Example 11-8
CID 167207442
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
WO2025049274, Example 9
CID 177858520

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine?
The IUPAC name of 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine (CID 170623990) is 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine.
What is the SMILES notation for 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine?
The canonical SMILES for 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine is C=C(N)N1C2CCC1CN(c1nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)c(F)c(CC)c13)C2.
What is the InChIKey of 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine?
The InChIKey is NAAATXXSVKKPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6/c1-3-26-32-35(34(40)31(33(26)39)27-10-4-8-23-9-5-11-28(38)30(23)27)42-29(14-17-37-15-6-18-45(37)19-7-16-37)43-36(32)44-20-24-12-13-25(21-44)46(24)22(2)41/h4-5,8-11,24-25H,2-3,6-7,12-21,41H2,1H3.
What are the key properties of 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine?
1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine has a molecular weight of 626.77 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-ethyl-6,8-difluoro-7-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethenamine is sourced from PubChem (CID 170623990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).