1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C33H36N8O3 — CID 22217964

About 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217964) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217964
• Molecular Formula: C33H36N8O3
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.29
• IUPAC Name: 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1
• InChI: InChI=1S/C33H36N8O3/c1-33(2,3)29-17-30(41(39-29)24-19-35-32(43-4)36-20-24)38-31(42)37-28-12-11-25(26-7-5-6-8-27(26)28)22-9-10-23(34-18-22)21-40-13-15-44-16-14-40/h5-12,17-20H,13-16,21H2,1-4H3,(H2,37,38,42)
• InChIKey: DXBVYGQYSUEISI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217964) is 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1ncc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is DXBVYGQYSUEISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-33(2,3)29-17-30(41(39-29)24-19-35-32(43-4)36-20-24)38-31(42)37-28-12-11-25(26-7-5-6-8-27(26)28)22-9-10-23(34-18-22)21-40-13-15-44-16-14-40/h5-12,17-20H,13-16,21H2,1-4H3,(H2,37,38,42).

What are the key properties of 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 592.70 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).