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

C29H35F3N6 — CID 156745445

IUPAC1-[(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
SMILESCC.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H](C)N3CC(C#N)C3)c3c(c2n1)CCC3
InChIInChI=1S/C27H29F3N6.C2H6/c1-14(18-7-19(27(28,29)30)9-20(32)8-18)33-26-24-10-23(15(2)36-12-17(11-31)13-36)21-5-4-6-22(21)25(24)34-16(3)35-26;1-2/h7-10,14-15,17H,4-6,12-13,32H2,1-3H3,(H,33,34,35);1-2H3/t14-,15+;/m1./s1
InChIKeyGUHKYQXPXMAGHH-LIOBNPLQSA-N
MW524.64 g/mol
LogP6.74
Rot. Bonds5

About 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

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 (PubChem CID 156745445) has the molecular formula C29H35F3N6 and a molecular weight of 524.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID156745445
Molecular FormulaC29H35F3N6
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name1-[(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
SMILESCC.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H](C)N3CC(C#N)C3)c3c(c2n1)CCC3
InChIInChI=1S/C27H29F3N6.C2H6/c1-14(18-7-19(27(28,29)30)9-20(32)8-18)33-26-24-10-23(15(2)36-12-17(11-31)13-36)21-5-4-6-22(21)25(24)34-16(3)35-26;1-2/h7-10,14-15,17H,4-6,12-13,32H2,1-3H3,(H,33,34,35);1-2H3/t14-,15+;/m1./s1
InChIKeyGUHKYQXPXMAGHH-LIOBNPLQSA-N
XLogP6.74
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453088
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453125
7-[3-(Isocyanomethyl)phenyl]-6-methylquinazoline-2,4-diamine
CID 88487008
7-Cyclopentyl-4-[3-(methylamino)azetidin-1-yl]quinazolin-2-amine
CID 71603136
N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
CID 155518360
3-[[2-[3-(Dimethylamino)propyl-methylamino]-6-(2-methylphenyl)quinazolin-4-yl]-methylamino]propanenitrile
CID 156017369
4-N-butyl-6-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazoline-2,4-diamine
CID 166629957
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine
CID 166632139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H](C)N3CC(C#N)C3)c3c(c2n1)CCC3.
What is the InChIKey of 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?
The InChIKey is GUHKYQXPXMAGHH-LIOBNPLQSA-N. The full InChI is InChI=1S/C27H29F3N6.C2H6/c1-14(18-7-19(27(28,29)30)9-20(32)8-18)33-26-24-10-23(15(2)36-12-17(11-31)13-36)21-5-4-6-22(21)25(24)34-16(3)35-26;1-2/h7-10,14-15,17H,4-6,12-13,32H2,1-3H3,(H,33,34,35);1-2H3/t14-,15+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 524.64 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156745445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).