4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide

C30H30F3N7O2 — CID 25181937

IUPAC4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(N)ncnc45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H30F3N7O2/c1-3-39-9-11-40(12-10-39)22-15-20(30(31,32)33)14-21(16-22)37-28(41)19-8-7-18(2)25(13-19)38-29(42)24-6-4-5-23-26(24)35-17-36-27(23)34/h4-8,13-17H,3,9-12H2,1-2H3,(H,37,41)(H,38,42)(H2,34,35,36)
InChIKeyVNUJOEHTIFGOPJ-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.19
Rot. Bonds6

About 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide

4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide (PubChem CID 25181937) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
PubChem CID25181937
Molecular FormulaC30H30F3N7O2
Molecular Weight577.61 g/mol
Exact Mass577.24
IUPAC Name4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(N)ncnc45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H30F3N7O2/c1-3-39-9-11-40(12-10-39)22-15-20(30(31,32)33)14-21(16-22)37-28(41)19-8-7-18(2)25(13-19)38-29(42)24-6-4-5-23-26(24)35-17-36-27(23)34/h4-8,13-17H,3,9-12H2,1-2H3,(H,37,41)(H,38,42)(H2,34,35,36)
InChIKeyVNUJOEHTIFGOPJ-UHFFFAOYSA-N
XLogP5.19
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide 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-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345320
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697
N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 155689277
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46181493
4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
CID 142783485
3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293329
4-(2-hydroxyethylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345425
N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyridin-3-yltriazol-1-yl)pyridine-3-carboxamide
CID 90335018

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide (CID 25181937) is 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(N)ncnc45)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?
The InChIKey is VNUJOEHTIFGOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c1-3-39-9-11-40(12-10-39)22-15-20(30(31,32)33)14-21(16-22)37-28(41)19-8-7-18(2)25(13-19)38-29(42)24-6-4-5-23-26(24)35-17-36-27(23)34/h4-8,13-17H,3,9-12H2,1-2H3,(H,37,41)(H,38,42)(H2,34,35,36).
What are the key properties of 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?
4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 25181937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).