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

C29H30N8O — CID 42601396

IUPAC1-[4-[(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)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIInChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKeyZKESOLNZMJUNTF-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.39
Rot. Bonds5

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

1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (PubChem CID 42601396) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
PubChem CID42601396
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name1-[4-[(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)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIInChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKeyZKESOLNZMJUNTF-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (CID 42601396) is 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[(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)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1.
What is the InChIKey of 1-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is ZKESOLNZMJUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(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-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
1-[4-[(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-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 42601396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).