1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C38H40N8O3 — CID 118309353

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309353) has the molecular formula C38H40N8O3 and a molecular weight of 656.79 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118309353
• Molecular Formula: C38H40N8O3
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.32
• IUPAC Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(CCOC)n4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C38H40N8O3/c1-4-5-8-28-22-37(46(45-28)30-13-11-26(2)12-14-30)44-38(47)42-33-15-16-34(32-10-7-6-9-31(32)33)49-25-27-17-19-40-35(21-27)43-36-24-39-23-29(41-36)18-20-48-3/h6-7,9-17,19,21-24H,4-5,8,18,20,25H2,1-3H3,(H,40,41,43)(H2,42,44,47)
• InChIKey: DXCRYYNSKCYGDD-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309353) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(CCOC)n4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is DXCRYYNSKCYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O3/c1-4-5-8-28-22-37(46(45-28)30-13-11-26(2)12-14-30)44-38(47)42-33-15-16-34(32-10-7-6-9-31(32)33)49-25-27-17-19-40-35(21-27)43-36-24-39-23-29(41-36)18-20-48-3/h6-7,9-17,19,21-24H,4-5,8,18,20,25H2,1-3H3,(H,40,41,43)(H2,42,44,47).

What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 656.79 g/mol, XLogP of 8.02, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).