1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea

C29H30N8O — CID 42608444

IUPAC1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIInChI=1S/C29H30N8O/c1-18-7-5-10-22(13-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-9-6-8-20(15-21)33-27-23-14-19(30)11-12-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKeyMWDKKNFEOXEAEC-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.39
Rot. Bonds5

About 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea

1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (PubChem CID 42608444) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
PubChem CID42608444
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIInChI=1S/C29H30N8O/c1-18-7-5-10-22(13-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-9-6-8-20(15-21)33-27-23-14-19(30)11-12-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKeyMWDKKNFEOXEAEC-UHFFFAOYSA-N
XLogP6.39
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
N-(4-{[4-({[1-(3-Aminophenyl)-3-Tert-Butyl-1h-Pyrazol-5-Yl]carbamoyl}amino)phenyl]amino}quinazolin-6-Yl)-3-(4-Methylpiperazin-1-Yl)propanamide
CID 60202315
1-[1-(3-Aminophenyl)-3-Tert-Butyl-1h-Pyrazol-5-Yl]-3-[4-(Quinazolin-4-Ylamino)phenyl]urea
CID 60202316
N-[4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]anilino]quinazolin-6-yl]propanamide
CID 44186427
(1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine
CID 44279444
1-(3-Fluorophenyl)-3-(3-((7-(1-methyl-1H-pyrazol-4-yl)quinazolin-4-yl)amino)phenyl)urea
CID 154573766
1-{4-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 42601396
1-{3-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 42608443
1-[3-Tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[(6-nitroquinazolin-4-yl)amino]phenyl]urea
CID 44186373
1-[3-Tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[3-[(6-nitroquinazolin-4-yl)amino]phenyl]urea
CID 44186374
1-{4-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 44462686
1-{3-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 44462687

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (CID 42608444) is 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1.
What is the InChIKey of 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is MWDKKNFEOXEAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-18-7-5-10-22(13-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-9-6-8-20(15-21)33-27-23-14-19(30)11-12-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38).
What are the key properties of 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 506.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 42608444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).