2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine

C33H32ClF2N5 — CID 143177792

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C33H32ClF2N5/c1-3-4-7-28(18-19-34)39(2)32-29-8-5-6-9-30(29)37-33(38-32)41-22-20-40(21-23-41)31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h3-18,31H,1,19-23H2,2H3/b7-4-,28-18+
InChIKeyLHIIQPHQNLBSFV-FRPTXOONSA-N
MW572.10 g/mol
LogP7.12
Rot. Bonds9

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine (PubChem CID 143177792) has the molecular formula C33H32ClF2N5 and a molecular weight of 572.10 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine
PubChem CID143177792
Molecular FormulaC33H32ClF2N5
Molecular Weight572.10 g/mol
Exact Mass571.23
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C33H32ClF2N5/c1-3-4-7-28(18-19-34)39(2)32-29-8-5-6-9-30(29)37-33(38-32)41-22-20-40(21-23-41)31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h3-18,31H,1,19-23H2,2H3/b7-4-,28-18+
InChIKeyLHIIQPHQNLBSFV-FRPTXOONSA-N
XLogP7.12
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine (CID 143177792) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine is C=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine?
The InChIKey is LHIIQPHQNLBSFV-FRPTXOONSA-N. The full InChI is InChI=1S/C33H32ClF2N5/c1-3-4-7-28(18-19-34)39(2)32-29-8-5-6-9-30(29)37-33(38-32)41-22-20-40(21-23-41)31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h3-18,31H,1,19-23H2,2H3/b7-4-,28-18+.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine has a molecular weight of 572.10 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 143177792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).