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

C33H36N8O2 — CID 91110049

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

1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea (PubChem CID 91110049) has the molecular formula C33H36N8O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea
• PubChem CID: 91110049
• Molecular Formula: C33H36N8O2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.30
• IUPAC Name: 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea
• SMILES: Cc1ncccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2cnc(CN3CCOCC3)nc2)c2ccccc12
• InChI: InChI=1S/C33H36N8O2/c1-22-28(10-7-13-34-22)41-31(18-29(39-41)33(2,3)4)38-32(42)37-27-12-11-24(25-8-5-6-9-26(25)27)23-19-35-30(36-20-23)21-40-14-16-43-17-15-40/h5-13,18-20H,14-17,21H2,1-4H3,(H2,37,38,42)
• InChIKey: QLFMSKMWIWAKFU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea (CID 91110049) is 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea is Cc1ncccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2cnc(CN3CCOCC3)nc2)c2ccccc12.

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

The InChIKey is QLFMSKMWIWAKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-22-28(10-7-13-34-22)41-31(18-29(39-41)33(2,3)4)38-32(42)37-27-12-11-24(25-8-5-6-9-26(25)27)23-19-35-30(36-20-23)21-40-14-16-43-17-15-40/h5-13,18-20H,14-17,21H2,1-4H3,(H2,37,38,42).

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

1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea has a molecular weight of 576.71 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 91110049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).