2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

C31H33Cl2N5O — CID 58809678

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)N2CCN(Cc3nc(NCC4CCCO4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H33Cl2N5O/c32-24-11-7-22(8-12-24)30(23-9-13-25(33)14-10-23)38-17-15-37(16-18-38)21-29-35-28-6-2-1-5-27(28)31(36-29)34-20-26-4-3-19-39-26/h1-2,5-14,26,30H,3-4,15-21H2,(H,34,35,36)
InChIKeyHBOVYYKEQJIUHL-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.43
Rot. Bonds8

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine (PubChem CID 58809678) has the molecular formula C31H33Cl2N5O and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
PubChem CID58809678
Molecular FormulaC31H33Cl2N5O
Molecular Weight562.55 g/mol
Exact Mass561.21
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)N2CCN(Cc3nc(NCC4CCCO4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C31H33Cl2N5O/c32-24-11-7-22(8-12-24)30(23-9-13-25(33)14-10-23)38-17-15-37(16-18-38)21-29-35-28-6-2-1-5-27(28)31(36-29)34-20-26-4-3-19-39-26/h1-2,5-14,26,30H,3-4,15-21H2,(H,34,35,36)
InChIKeyHBOVYYKEQJIUHL-UHFFFAOYSA-N
XLogP6.43
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 715619
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 58809596
7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 45192151
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylquinazolin-4-amine
CID 3156007
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
CID 15984698
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
CID 58809322
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)quinazolin-4-amine chloride
CID 53351083
2-N-(4-chloro-2-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729091
2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 2928261

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine (CID 58809678) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine is Clc1ccc(C(c2ccc(Cl)cc2)N2CCN(Cc3nc(NCC4CCCO4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The InChIKey is HBOVYYKEQJIUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O/c32-24-11-7-22(8-12-24)30(23-9-13-25(33)14-10-23)38-17-15-37(16-18-38)21-29-35-28-6-2-1-5-27(28)31(36-29)34-20-26-4-3-19-39-26/h1-2,5-14,26,30H,3-4,15-21H2,(H,34,35,36).
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine has a molecular weight of 562.55 g/mol, XLogP of 6.43, 8 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-(oxolan-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 58809678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).