4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C23H18N6O2 — CID 140638553

IUPAC4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(Nc2cc(C#N)ccn2)c1
InChIInChI=1S/C23H18N6O2/c1-14(28-22-18-6-3-7-19(23(30)31)21(18)26-13-27-22)16-4-2-5-17(11-16)29-20-10-15(12-24)8-9-25-20/h2-11,13-14H,1H3,(H,25,29)(H,30,31)(H,26,27,28)/t14-/m1/s1
InChIKeyAHTBBFYMMIYQMO-CQSZACIVSA-N
MW410.44 g/mol
LogP4.51
Rot. Bonds6

About 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140638553) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID140638553
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(Nc2cc(C#N)ccn2)c1
InChIInChI=1S/C23H18N6O2/c1-14(28-22-18-6-3-7-19(23(30)31)21(18)26-13-27-22)16-4-2-5-17(11-16)29-20-10-15(12-24)8-9-25-20/h2-11,13-14H,1H3,(H,25,29)(H,30,31)(H,26,27,28)/t14-/m1/s1
InChIKeyAHTBBFYMMIYQMO-CQSZACIVSA-N
XLogP4.51
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788362
4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638633
4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
ethyl 2-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]anilino]-1,3-oxazole-5-carboxylate
CID 66763795
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140576324
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523
4-[[(1S)-2-(ethylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140576306
4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763188
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 140638553) is 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is C[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(Nc2cc(C#N)ccn2)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is AHTBBFYMMIYQMO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-14(28-22-18-6-3-7-19(23(30)31)21(18)26-13-27-22)16-4-2-5-17(11-16)29-20-10-15(12-24)8-9-25-20/h2-11,13-14H,1H3,(H,25,29)(H,30,31)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 410.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).