1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C27H29N9O — CID 15986300

About 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 15986300) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 15986300
• Molecular Formula: C27H29N9O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(C)nc4c(N)ncnc43)cc2)cc1
• InChI: InChI=1S/C27H29N9O/c1-16-6-10-20(11-7-16)36-22(14-21(34-36)27(3,4)5)33-26(37)32-18-8-12-19(13-9-18)35-17(2)31-23-24(28)29-15-30-25(23)35/h6-15H,1-5H3,(H2,28,29,30)(H2,32,33,37)
• InChIKey: QHJFAAZAUXGHJA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 15986300) is 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(C)nc4c(N)ncnc43)cc2)cc1.

What is the InChIKey of 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is QHJFAAZAUXGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-16-6-10-20(11-7-16)36-22(14-21(34-36)27(3,4)5)33-26(37)32-18-8-12-19(13-9-18)35-17(2)31-23-24(28)29-15-30-25(23)35/h6-15H,1-5H3,(H2,28,29,30)(H2,32,33,37).

What are the key properties of 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 495.59 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 15986300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).