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

C38H59FN6 — CID 176712980

IUPAC6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CCC3(CC)CC)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C28H39N5.C8H14FN.C2H6/c1-6-18(5)20-12-13-23(30)22(17-29)26(20)19-10-11-21-24(16-19)31-25(7-2)32-27(21)33-15-14-28(33,8-3)9-4;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h12-13,18-19H,6-11,14-16,30H2,1-5H3;7H,2-6H2,1H3;1-2H3
InChIKeyYGLMLKAYGDLXNA-UHFFFAOYSA-N
MW618.93 g/mol
LogP8.66
Rot. Bonds7

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

6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712980) has the molecular formula C38H59FN6 and a molecular weight of 618.93 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID176712980
Molecular FormulaC38H59FN6
Molecular Weight618.93 g/mol
Exact Mass618.48
IUPAC Name6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC.CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CCC3(CC)CC)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C28H39N5.C8H14FN.C2H6/c1-6-18(5)20-12-13-23(30)22(17-29)26(20)19-10-11-21-24(16-19)31-25(7-2)32-27(21)33-15-14-28(33,8-3)9-4;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h12-13,18-19H,6-11,14-16,30H2,1-5H3;7H,2-6H2,1H3;1-2H3
InChIKeyYGLMLKAYGDLXNA-UHFFFAOYSA-N
XLogP8.66
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;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

6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176712313
CID 178025915
CID 178025915
6-amino-2-[2-ethyl-4-(6-propan-2-yl-2-azaspiro[3.3]heptan-2-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176712343
6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
CID 176712775
6-amino-2-[4-(diethylamino)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-3-propylbenzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 178025924
6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
CID 176712880
6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
CID 178025958
6-amino-3-[(2S)-butan-2-yl]-2-[2-methoxy-4-[2-methyl-2-(3-methylpentyl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176712734
1-[7-(5-amino-2-propylphenyl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-4-methylazepane-4-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 171640823
18-amino-7-(2-tert-butylazetidin-1-yl)-5-ethyl-14-methyl-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176712802
2-amino-5-ethyl-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(7-methyl-1-azaspiro[3.5]nonan-1-yl)spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
CID 176712736
(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-2,2-dimethylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712570

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712980) is 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC.CC12CCCN1CC(F)C2.CCc1nc2c(c(N3CCC3(CC)CC)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2.
What is the InChIKey of 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is YGLMLKAYGDLXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5.C8H14FN.C2H6/c1-6-18(5)20-12-13-23(30)22(17-29)26(20)19-10-11-21-24(16-19)31-25(7-2)32-27(21)33-15-14-28(33,8-3)9-4;1-8-3-2-4-10(8)6-7(9)5-8;1-2/h12-13,18-19H,6-11,14-16,30H2,1-5H3;7H,2-6H2,1H3;1-2H3.
What are the key properties of 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 618.93 g/mol, XLogP of 8.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-butan-2-yl-2-[4-(2,2-diethylazetidin-1-yl)-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;ethane;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).