2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C34H45FN6 — CID 176712230

IUPAC2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
SMILESCC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCCCCC3)C2)c2c1ccc(N)c2C#N
InChIInChI=1S/C34H45FN6/c1-23-9-13-33(31-25(23)7-8-28(37)27(31)21-36)14-10-26-29(20-33)38-30(39-32(26)40-16-4-2-3-5-17-40)11-15-34-12-6-18-41(34)22-24(35)19-34/h7-8,23-24H,2-6,9-20,22,37H2,1H3
InChIKeyLEGZBPHAMFQVGJ-UHFFFAOYSA-N
MW556.77 g/mol
LogP6.14
Rot. Bonds4

About 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712230) has the molecular formula C34H45FN6 and a molecular weight of 556.77 g/mol. Its IUPAC name is 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

Compound Name2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
PubChem CID176712230
Molecular FormulaC34H45FN6
Molecular Weight556.77 g/mol
Exact Mass556.37
IUPAC Name2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
SMILESCC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCCCCC3)C2)c2c1ccc(N)c2C#N
InChIInChI=1S/C34H45FN6/c1-23-9-13-33(31-25(23)7-8-28(37)27(31)21-36)14-10-26-29(20-33)38-30(39-32(26)40-16-4-2-3-5-17-40)11-15-34-12-6-18-41(34)22-24(35)19-34/h7-8,23-24H,2-6,9-20,22,37H2,1H3
InChIKeyLEGZBPHAMFQVGJ-UHFFFAOYSA-N
XLogP6.14
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile with MolForge

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Related Compounds

7-(1H-cyclopropa[a]naphthalen-7-yl)-6-cyclopropyl-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-N,N-dimethylquinazolin-4-amine
CID 170090905
(Z)-3-amino-2-[6-[2-(3-butyl-3-methylheptyl)-8-fluoro-6-methyl-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-3-fluoro-2-methylphenyl]but-2-enenitrile
CID 170094884
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
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
24,33-difluoro-8-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-19-methylidene-7,9,11,18-tetrazahexacyclo[21.7.1.12,6.111,15.05,10.027,31]tritriaconta-1(31),2(33),3,5,7,9,23,25,27,29-decaen-29-amine
CID 170957340
2-[1-[6-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperidin-3-yl]acetonitrile
CID 171640626
4'-(3,3-dimethylpiperidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-quinoline-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640754
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(4-methylazepan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 171640774
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640776
2-amino-4'-(azepan-1-yl)-2'-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 171640899
2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-4'-(3-methylpiperidin-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-2-amine
CID 176712242
2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712245

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The IUPAC name of 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712230) is 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.
What is the SMILES notation for 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The canonical SMILES for 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CCCCCC3)C2)c2c1ccc(N)c2C#N.
What is the InChIKey of 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The InChIKey is LEGZBPHAMFQVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6/c1-23-9-13-33(31-25(23)7-8-28(37)27(31)21-36)14-10-26-29(20-33)38-30(39-32(26)40-16-4-2-3-5-17-40)11-15-34-12-6-18-41(34)22-24(35)19-34/h7-8,23-24H,2-6,9-20,22,37H2,1H3.
What are the key properties of 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 556.77 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4'-(azepan-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).