1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile

C25H29FN6 — CID 176712372

IUPAC1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile
SMILESCCc1nc2c(c(N3CC(F)(C#N)C3)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C25H29FN6/c1-4-15(3)17-8-9-20(29)19(11-27)23(17)16-6-7-18-21(10-16)30-22(5-2)31-24(18)32-13-25(26,12-28)14-32/h8-9,15-16H,4-7,10,13-14,29H2,1-3H3/t15-,16?/m0/s1
InChIKeyAVZGRNBJJXZLRE-VYRBHSGPSA-N
MW432.55 g/mol
LogP4.33
Rot. Bonds5

About 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile

1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile (PubChem CID 176712372) has the molecular formula C25H29FN6 and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile
PubChem CID176712372
Molecular FormulaC25H29FN6
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile
SMILESCCc1nc2c(c(N3CC(F)(C#N)C3)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
InChIInChI=1S/C25H29FN6/c1-4-15(3)17-8-9-20(29)19(11-27)23(17)16-6-7-18-21(10-16)30-22(5-2)31-24(18)32-13-25(26,12-28)14-32/h8-9,15-16H,4-7,10,13-14,29H2,1-3H3/t15-,16?/m0/s1
InChIKeyAVZGRNBJJXZLRE-VYRBHSGPSA-N
XLogP4.33
TPSA102.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
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]-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
4-{[cis-4-(Azetidin-1-yl)cyclohexyl]amino} quinazoline-6-carbonitrile
CID 121262551
7-[3-(Isocyanomethyl)phenyl]-6-methylquinazoline-2,4-diamine
CID 88487008
2-[4-[(3-Methylphenyl)methylamino]quinazolin-6-yl]benzonitrile
CID 3234994

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile?
The IUPAC name of 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile (CID 176712372) is 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile.
What is the SMILES notation for 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile?
The canonical SMILES for 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile is CCc1nc2c(c(N3CC(F)(C#N)C3)n1)CCC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2.
What is the InChIKey of 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile?
The InChIKey is AVZGRNBJJXZLRE-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H29FN6/c1-4-15(3)17-8-9-20(29)19(11-27)23(17)16-6-7-18-21(10-16)30-22(5-2)31-24(18)32-13-25(26,12-28)14-32/h8-9,15-16H,4-7,10,13-14,29H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile?
1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile has a molecular weight of 432.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-amino-6-[(2S)-butan-2-yl]-2-cyanophenyl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-fluoroazetidine-3-carbonitrile is sourced from PubChem (CID 176712372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).