ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate

C34H40Cl2N6O2 — CID 15984851

IUPACethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
SMILESCCOC(=O)[C@H](CCN(C)C)Nc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C34H40Cl2N6O2/c1-4-44-34(43)30(17-18-40(2)3)38-33-28-7-5-6-8-29(28)37-31(39-33)23-41-19-21-42(22-20-41)32(24-9-13-26(35)14-10-24)25-11-15-27(36)16-12-25/h5-16,30,32H,4,17-23H2,1-3H3,(H,37,38,39)/t30-/m0/s1
InChIKeySKTRFGXPSKYOAF-PMERELPUSA-N
MW635.64 g/mol
LogP6.14
Rot. Bonds12

About ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate

ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate (PubChem CID 15984851) has the molecular formula C34H40Cl2N6O2 and a molecular weight of 635.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
PubChem CID15984851
Molecular FormulaC34H40Cl2N6O2
Molecular Weight635.64 g/mol
Exact Mass634.26
IUPAC Nameethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
SMILESCCOC(=O)[C@H](CCN(C)C)Nc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C34H40Cl2N6O2/c1-4-44-34(43)30(17-18-40(2)3)38-33-28-7-5-6-8-29(28)37-31(39-33)23-41-19-21-42(22-20-41)32(24-9-13-26(35)14-10-24)25-11-15-27(36)16-12-25/h5-16,30,32H,4,17-23H2,1-3H3,(H,37,38,39)/t30-/m0/s1
InChIKeySKTRFGXPSKYOAF-PMERELPUSA-N
XLogP6.14
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21004110
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21004111
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
CID 15984698
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
CID 89386403
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 58809596
N-[2-[[4-[bis(4-chlorophenyl)methyl]-2-(2-methylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809781
[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol
CID 171637937
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate (CID 15984851) is ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate is CCOC(=O)[C@H](CCN(C)C)Nc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12.
What is the InChIKey of ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate?
The InChIKey is SKTRFGXPSKYOAF-PMERELPUSA-N. The full InChI is InChI=1S/C34H40Cl2N6O2/c1-4-44-34(43)30(17-18-40(2)3)38-33-28-7-5-6-8-29(28)37-31(39-33)23-41-19-21-42(22-20-41)32(24-9-13-26(35)14-10-24)25-11-15-27(36)16-12-25/h5-16,30,32H,4,17-23H2,1-3H3,(H,37,38,39)/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate?
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate has a molecular weight of 635.64 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate is sourced from PubChem (CID 15984851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).