4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C25H26N6O3 — CID 140638633

IUPAC4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1
InChIInChI=1S/C25H26N6O3/c1-14(28-22-17-9-6-10-18(24(33)34)21(17)26-13-27-22)15-7-5-8-16(11-15)29-23(32)19-12-20(31-30-19)25(2,3)4/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)(H,26,27,28)/t14-/m1/s1
InChIKeyPGFJFIZLYAEKLI-CQSZACIVSA-N
MW458.52 g/mol
LogP4.77
Rot. Bonds6

About 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 140638633) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID140638633
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1
InChIInChI=1S/C25H26N6O3/c1-14(28-22-17-9-6-10-18(24(33)34)21(17)26-13-27-22)15-7-5-8-16(11-15)29-23(32)19-12-20(31-30-19)25(2,3)4/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)(H,26,27,28)/t14-/m1/s1
InChIKeyPGFJFIZLYAEKLI-CQSZACIVSA-N
XLogP4.77
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788362
4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
CID 66762830
4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638553
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
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid
CID 66763469
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[(1R)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763046
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033
6-chloro-4-[1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763782

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 140638633) is 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is C[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1.
What is the InChIKey of 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is PGFJFIZLYAEKLI-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-14(28-22-17-9-6-10-18(24(33)34)21(17)26-13-27-22)15-7-5-8-16(11-15)29-23(32)19-12-20(31-30-19)25(2,3)4/h5-14H,1-4H3,(H,29,32)(H,30,31)(H,33,34)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).