1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

C36H39N7O2 — CID 10210852

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10210852) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 10210852
• Molecular Formula: C36H39N7O2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.32
• IUPAC Name: 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)nc2)c2ccccc12
• InChI: InChI=1S/C36H39N7O2/c1-36(2,3)26-11-15-33(45-4)32(22-26)41-35(44)40-31-14-13-28(29-8-5-6-9-30(29)31)25-10-12-27(39-23-25)24-42-18-20-43(21-19-42)34-37-16-7-17-38-34/h5-17,22-23H,18-21,24H2,1-4H3,(H2,40,41,44)
• InChIKey: SLJBHZRSDHQULA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea (CID 10210852) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)nc2)c2ccccc12.

What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is SLJBHZRSDHQULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-36(2,3)26-11-15-33(45-4)32(22-26)41-35(44)40-31-14-13-28(29-8-5-6-9-30(29)31)25-10-12-27(39-23-25)24-42-18-20-43(21-19-42)34-37-16-7-17-38-34/h5-17,22-23H,18-21,24H2,1-4H3,(H2,40,41,44).

What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea?

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 601.76 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10210852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).