1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C30H31N7O5 — CID 58267871

About 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 58267871) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• PubChem CID: 58267871
• Molecular Formula: C30H31N7O5
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.24
• IUPAC Name: 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cn1
• InChI: InChI=1S/C30H31N7O5/c1-30(2,3)25-15-26(37(36-25)19-10-11-27(41-6)31-16-19)35-29(38)34-18-8-7-9-20(12-18)42-28-21-13-23(39-4)24(40-5)14-22(21)32-17-33-28/h7-17H,1-6H3,(H2,34,35,38)
• InChIKey: XQTZSDVQGIEMGR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 58267871) is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

The InChIKey is XQTZSDVQGIEMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-30(2,3)25-15-26(37(36-25)19-10-11-27(41-6)31-16-19)35-29(38)34-18-8-7-9-20(12-18)42-28-21-13-23(39-4)24(40-5)14-22(21)32-17-33-28/h7-17H,1-6H3,(H2,34,35,38).

What are the key properties of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?

1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 569.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 58267871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).