1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea

C33H34N8O2 — CID 67252293

About 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea

1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea (PubChem CID 67252293) has the molecular formula C33H34N8O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea
• PubChem CID: 67252293
• Molecular Formula: C33H34N8O2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.28
• IUPAC Name: 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc3c(c2)CCNC3)cc1Oc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H34N8O2/c1-21-7-9-25(17-28(21)43-32-36-15-12-27(38-32)24-6-5-13-34-20-24)37-31(42)39-30-18-29(33(2,3)4)40-41(30)26-10-8-23-19-35-14-11-22(23)16-26/h5-10,12-13,15-18,20,35H,11,14,19H2,1-4H3,(H2,37,39,42)
• InChIKey: VKXHOYVEAYBSQH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea (CID 67252293) is 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc3c(c2)CCNC3)cc1Oc1nccc(-c2cccnc2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea?

The InChIKey is VKXHOYVEAYBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O2/c1-21-7-9-25(17-28(21)43-32-36-15-12-27(38-32)24-6-5-13-34-20-24)37-31(42)39-30-18-29(33(2,3)4)40-41(30)26-10-8-23-19-35-14-11-22(23)16-26/h5-10,12-13,15-18,20,35H,11,14,19H2,1-4H3,(H2,37,39,42).

What are the key properties of 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea?

1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea has a molecular weight of 574.69 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)oxyphenyl]urea is sourced from PubChem (CID 67252293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).