1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine

C96H112ClF9N18O3 — CID 159943021

IUPAC1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.FC(F)(F)Oc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/2C32H37F3N6O.C18H28N6.C14H10ClF3O/c2*1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)19-14(16,17)18/h2*3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-9,13H
InChIKeyOBDAHRVNQOFLKV-UHFFFAOYSA-N
MW1772.51 g/mol
LogP17.91
Rot. Bonds32

About 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine

1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine (PubChem CID 159943021) has the molecular formula C96H112ClF9N18O3 and a molecular weight of 1772.51 g/mol. Its IUPAC name is 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound Name1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
PubChem CID159943021
Molecular FormulaC96H112ClF9N18O3
Molecular Weight1772.51 g/mol
Exact Mass1770.87
IUPAC Name1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.FC(F)(F)Oc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/2C32H37F3N6O.C18H28N6.C14H10ClF3O/c2*1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)19-14(16,17)18/h2*3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-9,13H
InChIKeyOBDAHRVNQOFLKV-UHFFFAOYSA-N
XLogP17.91
TPSA179.07 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.51
LogP ≤ 517.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-7-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 155533577
4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine
CID 56960071
N-(3-{[1,4'-Bipiperidin]-1'-YL}propyl)-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963220
N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963244
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963171
(+/-)-N,N-dimethyl-N'-[2-{4-[phenyl-(4-trifluoromethoxyphenyl)methyl]-piperazin-1-ylmethyl}quinazolin-4-yl]propane-1,3-diamine
CID 15984490
6-chloro-5-[[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]methyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 57642912
1-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]-N,N-dimethylpropane-1,3-diamine
CID 68278404
1-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 68278406
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 68724918
4-[2-(chloromethyl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 68917764
3-methyl-1-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]butane-1,3-diamine
CID 69120777

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine (CID 159943021) is 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.FC(F)(F)Oc1ccc(C(Cl)c2ccccc2)cc1.
What is the InChIKey of 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is OBDAHRVNQOFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H37F3N6O.C18H28N6.C14H10ClF3O/c2*1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)19-14(16,17)18/h2*3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-9,13H.
What are the key properties of 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 1772.51 g/mol, XLogP of 17.91, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)methyl]-4-(trifluoromethoxy)benzene;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 159943021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).