4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C29H31N7O3 — CID 142788361

IUPAC4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C29H31N7O3/c1-35(2)17-24(34-27-22-9-6-10-23(29(38)39)26(22)31-18-32-27)19-7-5-8-21(15-19)33-28(37)20-11-12-30-25(16-20)36-13-3-4-14-36/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H,33,37)(H,38,39)(H,31,32,34)
InChIKeyLRBDCMKJXIOGOP-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.29
Rot. Bonds9

About 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 142788361) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID142788361
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESCN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C29H31N7O3/c1-35(2)17-24(34-27-22-9-6-10-23(29(38)39)26(22)31-18-32-27)19-7-5-8-21(15-19)33-28(37)20-11-12-30-25(16-20)36-13-3-4-14-36/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H,33,37)(H,38,39)(H,31,32,34)
InChIKeyLRBDCMKJXIOGOP-UHFFFAOYSA-N
XLogP4.29
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
(S)-3-{(S)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 10344154
(S)-3-{(R)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 11753914
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
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-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 142788361) is 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is CN(C)CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is LRBDCMKJXIOGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-35(2)17-24(34-27-22-9-6-10-23(29(38)39)26(22)31-18-32-27)19-7-5-8-21(15-19)33-28(37)20-11-12-30-25(16-20)36-13-3-4-14-36/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H,33,37)(H,38,39)(H,31,32,34).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142788361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).