2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine

C35H41Cl2FN6 — CID 71221686

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine
SMILESFCC1CCCCN1CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C35H41Cl2FN6/c36-28-13-9-26(10-14-28)34(27-11-15-29(37)16-12-27)44-22-20-42(21-23-44)25-33-40-32-8-2-1-7-31(32)35(41-33)39-17-5-19-43-18-4-3-6-30(43)24-38/h1-2,7-16,30,34H,3-6,17-25H2,(H,39,40,41)
InChIKeyYSKFBHAVTVWFFS-UHFFFAOYSA-N
MW635.66 g/mol
LogP7.47
Rot. Bonds11

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine (PubChem CID 71221686) has the molecular formula C35H41Cl2FN6 and a molecular weight of 635.66 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine
PubChem CID71221686
Molecular FormulaC35H41Cl2FN6
Molecular Weight635.66 g/mol
Exact Mass634.28
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine
SMILESFCC1CCCCN1CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C35H41Cl2FN6/c36-28-13-9-26(10-14-28)34(27-11-15-29(37)16-12-27)44-22-20-42(21-23-44)25-33-40-32-8-2-1-7-31(32)35(41-33)39-17-5-19-43-18-4-3-6-30(43)24-38/h1-2,7-16,30,34H,3-6,17-25H2,(H,39,40,41)
InChIKeyYSKFBHAVTVWFFS-UHFFFAOYSA-N
XLogP7.47
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nsc343227
CID 335083
6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Ezurpimtrostat
CID 121305180
4-((Diphenylmethyl)amino)-2-phenylquinazoline
CID 9930153
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
{4-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-quinazolin-4-yl-amine
CID 10740593
N6-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643208
N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
CID 71736286

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine (CID 71221686) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine is FCC1CCCCN1CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
The InChIKey is YSKFBHAVTVWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2FN6/c36-28-13-9-26(10-14-28)34(27-11-15-29(37)16-12-27)44-22-20-42(21-23-44)25-33-40-32-8-2-1-7-31(32)35(41-33)39-17-5-19-43-18-4-3-6-30(43)24-38/h1-2,7-16,30,34H,3-6,17-25H2,(H,39,40,41).
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine has a molecular weight of 635.66 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-[2-(fluoromethyl)piperidin-1-yl]propyl]quinazolin-4-amine is sourced from PubChem (CID 71221686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).