4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C28H28N6O3 — CID 140638542

IUPAC4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(=O)O)cccc45)c3)cc2)CC1
InChIInChI=1S/C28H28N6O3/c1-33-12-14-34(15-13-33)22-10-8-20(9-11-22)27(35)32-21-5-2-4-19(16-21)17-29-26-23-6-3-7-24(28(36)37)25(23)30-18-31-26/h2-11,16,18H,12-15,17H2,1H3,(H,32,35)(H,36,37)(H,29,30,31)
InChIKeyAMYYJZWPPFCOOC-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.94
Rot. Bonds7

About 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638542) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638542
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(=O)O)cccc45)c3)cc2)CC1
InChIInChI=1S/C28H28N6O3/c1-33-12-14-34(15-13-33)22-10-8-20(9-11-22)27(35)32-21-5-2-4-19(16-21)17-29-26-23-6-3-7-24(28(36)37)25(23)30-18-31-26/h2-11,16,18H,12-15,17H2,1H3,(H,32,35)(H,36,37)(H,29,30,31)
InChIKeyAMYYJZWPPFCOOC-UHFFFAOYSA-N
XLogP3.94
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638692
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763033
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[[3-[[2-(2-hydroxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638548
4-[[3-[[4-(1H-imidazol-2-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763542
4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140576324
4-[[3-[[3-(3-methoxypropoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763383
tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
CID 66762340
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 123614057
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638542) is 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid is CN1CCN(c2ccc(C(=O)Nc3cccc(CNc4ncnc5c(C(=O)O)cccc45)c3)cc2)CC1.
What is the InChIKey of 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is AMYYJZWPPFCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-33-12-14-34(15-13-33)22-10-8-20(9-11-22)27(35)32-21-5-2-4-19(16-21)17-29-26-23-6-3-7-24(28(36)37)25(23)30-18-31-26/h2-11,16,18H,12-15,17H2,1H3,(H,32,35)(H,36,37)(H,29,30,31).
What are the key properties of 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).