5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C30H31ClF3N5O4 — CID 161077200

IUPAC5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30ClN5O2.C2HF3O2/c1-34(2)26-22-5-3-4-6-23(22)32-28(33-26)31-21-13-7-18(8-14-21)17-30-27(35)25-16-15-24(36-25)19-9-11-20(29)12-10-19;3-2(4,5)1(6)7/h3-6,9-12,15-16,18,21H,7-8,13-14,17H2,1-2H3,(H,30,35)(H,31,32,33);(H,6,7)
InChIKeyJNAPIWRAKMXVBL-UHFFFAOYSA-N
MW618.06 g/mol
LogP6.64
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 161077200) has the molecular formula C30H31ClF3N5O4 and a molecular weight of 618.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID161077200
Molecular FormulaC30H31ClF3N5O4
Molecular Weight618.06 g/mol
Exact Mass617.20
IUPAC Name5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30ClN5O2.C2HF3O2/c1-34(2)26-22-5-3-4-6-23(22)32-28(33-26)31-21-13-7-18(8-14-21)17-30-27(35)25-16-15-24(36-25)19-9-11-20(29)12-10-19;3-2(4,5)1(6)7/h3-6,9-12,15-16,18,21H,7-8,13-14,17H2,1-2H3,(H,30,35)(H,31,32,33);(H,6,7)
InChIKeyJNAPIWRAKMXVBL-UHFFFAOYSA-N
XLogP6.64
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.06
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 161077200) is 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JNAPIWRAKMXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2.C2HF3O2/c1-34(2)26-22-5-3-4-6-23(22)32-28(33-26)31-21-13-7-18(8-14-21)17-30-27(35)25-16-15-24(36-25)19-9-11-20(29)12-10-19;3-2(4,5)1(6)7/h3-6,9-12,15-16,18,21H,7-8,13-14,17H2,1-2H3,(H,30,35)(H,31,32,33);(H,6,7).
What are the key properties of 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.06 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161077200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).