4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid

C29H31N7O4 — CID 66763469

IUPAC4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(C(CCN2CCOCC2)Nc2ncnc3c(C(=O)O)cccc23)c1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C29H31N7O4/c37-28(25-16-24(34-35-25)18-7-8-18)32-20-4-1-3-19(15-20)23(9-10-36-11-13-40-14-12-36)33-27-21-5-2-6-22(29(38)39)26(21)30-17-31-27/h1-6,15-18,23H,7-14H2,(H,32,37)(H,34,35)(H,38,39)(H,30,31,33)
InChIKeyPQTZWDOHKDSCPM-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.06
Rot. Bonds10

About 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid

4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid (PubChem CID 66763469) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid
PubChem CID66763469
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(C(CCN2CCOCC2)Nc2ncnc3c(C(=O)O)cccc23)c1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C29H31N7O4/c37-28(25-16-24(34-35-25)18-7-8-18)32-20-4-1-3-19(15-20)23(9-10-36-11-13-40-14-12-36)33-27-21-5-2-6-22(29(38)39)26(21)30-17-31-27/h1-6,15-18,23H,7-14H2,(H,32,37)(H,34,35)(H,38,39)(H,30,31,33)
InChIKeyPQTZWDOHKDSCPM-UHFFFAOYSA-N
XLogP4.06
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide
CID 66762557
4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
CID 123842402
4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638633
2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide
CID 141272084
4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788365
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638692
4-[[1-[3-[(2-amino-4-cyclopropyl-4-iminobutanoyl)amino]phenyl]-3-hydroxypropyl]amino]quinazoline-8-carboxamide
CID 89044080
5-cyclopropyl-N-[4-[(1R)-1-morpholin-4-ylethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 95621160
4-[[1-(3-aminophenyl)-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylic acid
CID 140638645
N-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 39154401
4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788362
4-(morpholin-4-ylamino)quinazoline-8-carboxylic acid
CID 71208027

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid (CID 66763469) is 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(C(CCN2CCOCC2)Nc2ncnc3c(C(=O)O)cccc23)c1)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is PQTZWDOHKDSCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c37-28(25-16-24(34-35-25)18-7-8-18)32-20-4-1-3-19(15-20)23(9-10-36-11-13-40-14-12-36)33-27-21-5-2-6-22(29(38)39)26(21)30-17-31-27/h1-6,15-18,23H,7-14H2,(H,32,37)(H,34,35)(H,38,39)(H,30,31,33).
What are the key properties of 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid?
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 66763469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).