6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile

C25H33N5 — CID 178025958

IUPAC6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
SMILESCCc1nc2c(c(N(C)C3CC3)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C25H33N5/c1-5-15(3)18-11-12-21(27)20(14-26)24(18)16-7-10-19-22(13-16)28-23(6-2)29-25(19)30(4)17-8-9-17/h11-12,15-17H,5-10,13,27H2,1-4H3/t15-,16?/m0/s1
InChIKeyWLPLSAJLMAMLCY-VYRBHSGPSA-N
MW403.57 g/mol
LogP4.88
Rot. Bonds6

About 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile

6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (PubChem CID 178025958) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

Molecular Properties

Compound Name6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
PubChem CID178025958
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
SMILESCCc1nc2c(c(N(C)C3CC3)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C25H33N5/c1-5-15(3)18-11-12-21(27)20(14-26)24(18)16-7-10-19-22(13-16)28-23(6-2)29-25(19)30(4)17-8-9-17/h11-12,15-17H,5-10,13,27H2,1-4H3/t15-,16?/m0/s1
InChIKeyWLPLSAJLMAMLCY-VYRBHSGPSA-N
XLogP4.88
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile 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

4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
7-(4-Aminophenyl)-6-methylquinazoline-2,4-diamine
CID 56676459
4-[[7-[4-(2-Cyanoethyl)-2-ethyl-phenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 11509753
4-{4-[Butyl(ethyl)amino]-2-methyl-5,6,7,8-tetrahydropteridin-8-yl}-3-methylbenzonitrile
CID 24768342
6-Methyl-7-(2-methylphenyl)quinazoline-2,4-diamine
CID 56662749
6-Methyl-7-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 56673137
7-(2-Ethylphenyl)-6-methylquinazoline-2,4-diamine
CID 56683111
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341
6-[(1-Naphthylamino)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 475795
6-[[Methyl(1-naphthyl)amino]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 475796
4-[2-Amino-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]benzonitrile
CID 49841612
2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54585479

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?
The IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (CID 178025958) is 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.
What is the SMILES notation for 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?
The canonical SMILES for 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is CCc1nc2c(c(N(C)C3CC3)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-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?
The InChIKey is WLPLSAJLMAMLCY-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H33N5/c1-5-15(3)18-11-12-21(27)20(14-26)24(18)16-7-10-19-22(13-16)28-23(6-2)29-25(19)30(4)17-8-9-17/h11-12,15-17H,5-10,13,27H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?
6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile has a molecular weight of 403.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2S)-butan-2-yl]-2-[4-[cyclopropyl(methyl)amino]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 178025958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).