6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C34H47F3N6 — CID 176712407

IUPAC6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CC(F)C2.CCc1nc2c(c(N3CC(F)(F)C3CC)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C26H33F2N5.C8H14FN/c1-5-15(4)17-10-11-20(30)19(13-29)24(17)16-8-9-18-21(12-16)31-23(7-3)32-25(18)33-14-26(27,28)22(33)6-2;1-8-3-2-4-10(8)6-7(9)5-8/h10-11,15-16,22H,5-9,12,14,30H2,1-4H3;7H,2-6H2,1H3/t15-,16?,22?;/m0./s1
InChIKeyJQGBCNKGNNRGFD-MNVGOUSESA-N
MW596.79 g/mol
LogP7.10
Rot. Bonds6

About 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712407) has the molecular formula C34H47F3N6 and a molecular weight of 596.79 g/mol. Its IUPAC name is 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176712407
Molecular FormulaC34H47F3N6
Molecular Weight596.79 g/mol
Exact Mass596.38
IUPAC Name6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CC(F)C2.CCc1nc2c(c(N3CC(F)(F)C3CC)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C26H33F2N5.C8H14FN/c1-5-15(4)17-10-11-20(30)19(13-29)24(17)16-8-9-18-21(12-16)31-23(7-3)32-25(18)33-14-26(27,28)22(33)6-2;1-8-3-2-4-10(8)6-7(9)5-8/h10-11,15-16,22H,5-9,12,14,30H2,1-4H3;7H,2-6H2,1H3/t15-,16?,22?;/m0./s1
InChIKeyJQGBCNKGNNRGFD-MNVGOUSESA-N
XLogP7.10
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine 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

1-[1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]ethyl]azetidine-3-carbonitrile
CID 156407446
1-[(1R)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]ethyl]azetidine-3-carbonitrile
CID 156407447
1-[1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]ethyl]azetidine-3-carbonitrile
CID 156407557
1-[(1S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]ethyl]azetidine-3-carbonitrile
CID 156407581
N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine
CID 156548275
1-[(1S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]ethyl]azetidine-3-carbonitrile;ethane
CID 156745445
1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]methyl]azetidine-3-carbonitrile
CID 169586611
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
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712407) is 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CC(F)(F)C3CC)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2.
What is the InChIKey of 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is JQGBCNKGNNRGFD-MNVGOUSESA-N. The full InChI is InChI=1S/C26H33F2N5.C8H14FN/c1-5-15(4)17-10-11-20(30)19(13-29)24(17)16-8-9-18-21(12-16)31-23(7-3)32-25(18)33-14-26(27,28)22(33)6-2;1-8-3-2-4-10(8)6-7(9)5-8/h10-11,15-16,22H,5-9,12,14,30H2,1-4H3;7H,2-6H2,1H3/t15-,16?,22?;/m0./s1.
What are the key properties of 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 596.79 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2S)-butan-2-yl]-2-[2-ethyl-4-(2-ethyl-3,3-difluoroazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).