3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide

C34H31Cl2N5O — CID 118916024

IUPAC3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H31Cl2N5O/c35-27-9-4-23(5-10-27)32(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)34(39-21-38-31)40-29-14-16-41(17-15-29)20-22-2-1-3-26(18-22)33(37)42/h1-13,18-19,21,29,32H,14-17,20H2,(H2,37,42)(H,38,39,40)
InChIKeyUFESXQXWDXVMDL-UHFFFAOYSA-N
MW596.56 g/mol
LogP7.29
Rot. Bonds8

About 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide

3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 118916024) has the molecular formula C34H31Cl2N5O and a molecular weight of 596.56 g/mol. Its IUPAC name is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID118916024
Molecular FormulaC34H31Cl2N5O
Molecular Weight596.56 g/mol
Exact Mass595.19
IUPAC Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H31Cl2N5O/c35-27-9-4-23(5-10-27)32(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)34(39-21-38-31)40-29-14-16-41(17-15-29)20-22-2-1-3-26(18-22)33(37)42/h1-13,18-19,21,29,32H,14-17,20H2,(H2,37,42)(H,38,39,40)
InChIKeyUFESXQXWDXVMDL-UHFFFAOYSA-N
XLogP7.29
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

M-2698
CID 89808643
N-{4-[(2-carbamimidamidocyclohexyl)amino]-6-methylquinazolin-2-yl}-4-chlorobenzamide
CID 17864714
N-(4-{[(1S,2R)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190636
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-{[(1R,2S)-2-carbamimidamidocyclohexyl]amino}-6-methylquinazolin-2-yl)-4-chlorobenzamide
CID 25190637
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455
3-(2-aminoquinazolin-6-yl)-1-(4-chlorophenyl)-4-methylpyridin-2(1H)-one
CID 24879184
3-Pyridinecarboxamide, 6-chloro-N-[4-[[[2-(methylamino)-4-quinazolinyl]amino]methyl]phenyl]-
CID 25025509
2-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]isonicotinamide
CID 25025510
4-Chloro-N-[4-({[2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025707
4-chloro-N-[4-({[6-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 25025710

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide (CID 118916024) is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCC(Nc3ncnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is UFESXQXWDXVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O/c35-27-9-4-23(5-10-27)32(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)34(39-21-38-31)40-29-14-16-41(17-15-29)20-22-2-1-3-26(18-22)33(37)42/h1-13,18-19,21,29,32H,14-17,20H2,(H2,37,42)(H,38,39,40).
What are the key properties of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide?
3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 596.56 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118916024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).