1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C35H33N7O2 — CID 71547929

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 71547929) has the molecular formula C35H33N7O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 71547929
• Molecular Formula: C35H33N7O2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C35H33N7O2/c1-23-14-16-25(17-15-23)42-31(22-30(41-42)35(2,3)4)39-34(43)38-28-18-19-29(27-13-9-8-12-26(27)28)44-32-20-21-36-33(40-32)37-24-10-6-5-7-11-24/h5-22H,1-4H3,(H,36,37,40)(H2,38,39,43)
• InChIKey: DBXJNQABFNNKPN-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 71547929) is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)cc1.

What is the InChIKey of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is DBXJNQABFNNKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O2/c1-23-14-16-25(17-15-23)42-31(22-30(41-42)35(2,3)4)39-34(43)38-28-18-19-29(27-13-9-8-12-26(27)28)44-32-20-21-36-33(40-32)37-24-10-6-5-7-11-24/h5-22H,1-4H3,(H,36,37,40)(H2,38,39,43).

What are the key properties of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 583.70 g/mol, XLogP of 8.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 71547929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).