5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C32H28Cl2N4O2S — CID 118916055

IUPAC5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C32H28Cl2N4O2S/c33-23-6-1-20(2-7-23)30(21-3-8-24(34)9-4-21)22-5-11-28-27(17-22)31(36-19-35-28)37-25-13-15-38(16-14-25)18-26-10-12-29(41-26)32(39)40/h1-12,17,19,25,30H,13-16,18H2,(H,39,40)(H,35,36,37)
InChIKeyNNHMWNQENRJFHE-UHFFFAOYSA-N
MW603.58 g/mol
LogP7.95
Rot. Bonds8

About 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 118916055) has the molecular formula C32H28Cl2N4O2S and a molecular weight of 603.58 g/mol. Its IUPAC name is 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID118916055
Molecular FormulaC32H28Cl2N4O2S
Molecular Weight603.58 g/mol
Exact Mass602.13
IUPAC Name5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
InChIInChI=1S/C32H28Cl2N4O2S/c33-23-6-1-20(2-7-23)30(21-3-8-24(34)9-4-21)22-5-11-28-27(17-22)31(36-19-35-28)37-25-13-15-38(16-14-25)18-26-10-12-29(41-26)32(39)40/h1-12,17,19,25,30H,13-16,18H2,(H,39,40)(H,35,36,37)
InChIKeyNNHMWNQENRJFHE-UHFFFAOYSA-N
XLogP7.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118916226
4-[(4-Chlorophenyl)-[4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinazolin-6-yl]methyl]benzoic acid
CID 118916122
US11839613, Example 72
CID 150304975
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]methyl]benzoate
CID 118916018
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidine-1-sulfonyl]-2-chlorobenzoic acid
CID 118916020
Methyl 4-[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoate
CID 118916025
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
2-[4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]phenyl]acetic acid
CID 118916068
3-[2-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)ethyl]benzoic acid
CID 118916070
3-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 118916076
4-[2-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]ethyl]benzoic acid
CID 118916085
3-[4-[[6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]benzoic acid
CID 118916091

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 118916055) is 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1.
What is the InChIKey of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is NNHMWNQENRJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O2S/c33-23-6-1-20(2-7-23)30(21-3-8-24(34)9-4-21)22-5-11-28-27(17-22)31(36-19-35-28)37-25-13-15-38(16-14-25)18-26-10-12-29(41-26)32(39)40/h1-12,17,19,25,30H,13-16,18H2,(H,39,40)(H,35,36,37).
What are the key properties of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 603.58 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118916055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).