2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide

C30H30F2N6O2 — CID 46701694

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide
SMILESCCN(CCN(C)C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H30F2N6O2/c1-4-37(12-11-36(2)3)28(39)22-15-25(32)24(31)14-21(22)18-9-10-26-23(13-18)27(35-30(33)34-26)29(40)38-16-19-7-5-6-8-20(19)17-38/h5-10,13-15H,4,11-12,16-17H2,1-3H3,(H2,33,34,35)
InChIKeyVJXPCTWAFGWTRP-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.34
Rot. Bonds7

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide (PubChem CID 46701694) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide
PubChem CID46701694
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide
SMILESCCN(CCN(C)C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H30F2N6O2/c1-4-37(12-11-36(2)3)28(39)22-15-25(32)24(31)14-21(22)18-9-10-26-23(13-18)27(35-30(33)34-26)29(40)38-16-19-7-5-6-8-20(19)17-38/h5-10,13-15H,4,11-12,16-17H2,1-3H3,(H2,33,34,35)
InChIKeyVJXPCTWAFGWTRP-UHFFFAOYSA-N
XLogP4.34
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide 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 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide (CID 46701694) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide is CCN(CCN(C)C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide?
The InChIKey is VJXPCTWAFGWTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-4-37(12-11-36(2)3)28(39)22-15-25(32)24(31)14-21(22)18-9-10-26-23(13-18)27(35-30(33)34-26)29(40)38-16-19-7-5-6-8-20(19)17-38/h5-10,13-15H,4,11-12,16-17H2,1-3H3,(H2,33,34,35).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide has a molecular weight of 544.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[2-(dimethylamino)ethyl]-N-ethyl-4,5-difluorobenzamide is sourced from PubChem (CID 46701694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).