4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

C27H30F2N6O — CID 139801458

IUPAC4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)c(F)c3)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H30F2N6O/c28-23-10-9-21(17-24(23)29)34-14-11-33(12-15-34)13-16-35(27(36)19-5-7-20(30)8-6-19)26-22-3-1-2-4-25(22)31-18-32-26/h5-10,17-18H,1-4,11-16,30H2
InChIKeyDTKFSJJJDWFOLS-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.68
Rot. Bonds6

About 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (PubChem CID 139801458) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
PubChem CID139801458
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCN(c3ccc(F)c(F)c3)CC2)c2ncnc3c2CCCC3)cc1
InChIInChI=1S/C27H30F2N6O/c28-23-10-9-21(17-24(23)29)34-14-11-33(12-15-34)13-16-35(27(36)19-5-7-20(30)8-6-19)26-22-3-1-2-4-25(22)31-18-32-26/h5-10,17-18H,1-4,11-16,30H2
InChIKeyDTKFSJJJDWFOLS-UHFFFAOYSA-N
XLogP3.68
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide 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-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801442
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801450
4-amino-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801446
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801679
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801400
4-amino-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801670
4-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
CID 139801456
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
CID 139801484
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
CID 139801631
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
CID 139801464
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)acetamide
CID 139801600

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (CID 139801458) is 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCN(c3ccc(F)c(F)c3)CC2)c2ncnc3c2CCCC3)cc1.
What is the InChIKey of 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The InChIKey is DTKFSJJJDWFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c28-23-10-9-21(17-24(23)29)34-14-11-33(12-15-34)13-16-35(27(36)19-5-7-20(30)8-6-19)26-22-3-1-2-4-25(22)31-18-32-26/h5-10,17-18H,1-4,11-16,30H2.
What are the key properties of 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide has a molecular weight of 492.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]ethyl]-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is sourced from PubChem (CID 139801458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).