4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C27H26N6O3 — CID 140638661

IUPAC4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C27H26N6O3/c34-26(19-10-11-28-23(15-19)33-12-2-1-3-13-33)32-20-7-4-6-18(14-20)16-29-25-21-8-5-9-22(27(35)36)24(21)30-17-31-25/h4-11,14-15,17H,1-3,12-13,16H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyXLPUIAGXMLDFNN-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.58
Rot. Bonds7

About 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638661) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638661
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C27H26N6O3/c34-26(19-10-11-28-23(15-19)33-12-2-1-3-13-33)32-20-7-4-6-18(14-20)16-29-25-21-8-5-9-22(27(35)36)24(21)30-17-31-25/h4-11,14-15,17H,1-3,12-13,16H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyXLPUIAGXMLDFNN-UHFFFAOYSA-N
XLogP4.58
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494803
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638661) is 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccnc(N2CCCCC2)c1.
What is the InChIKey of 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is XLPUIAGXMLDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c34-26(19-10-11-28-23(15-19)33-12-2-1-3-13-33)32-20-7-4-6-18(14-20)16-29-25-21-8-5-9-22(27(35)36)24(21)30-17-31-25/h4-11,14-15,17H,1-3,12-13,16H2,(H,32,34)(H,35,36)(H,29,30,31).
What are the key properties of 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).