1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C38H40N8O2 — CID 118317551

About 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317551) has the molecular formula C38H40N8O2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317551
• Molecular Formula: C38H40N8O2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.33
• IUPAC Name: 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)c(C)c4)c4ccccc34)ccn2)n1
• InChI: InChI=1S/C38H40N8O2/c1-7-27-21-39-22-35(41-27)43-34-19-26(16-17-40-34)23-48-32-15-14-31(29-10-8-9-11-30(29)32)42-37(47)44-36-20-33(38(4,5)6)45-46(36)28-13-12-24(2)25(3)18-28/h8-22H,7,23H2,1-6H3,(H,40,41,43)(H2,42,44,47)
• InChIKey: KCIJOVHEEQUCGE-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317551) is 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)c(C)c4)c4ccccc34)ccn2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is KCIJOVHEEQUCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O2/c1-7-27-21-39-22-35(41-27)43-34-19-26(16-17-40-34)23-48-32-15-14-31(29-10-8-9-11-30(29)32)42-37(47)44-36-20-33(38(4,5)6)45-46(36)28-13-12-24(2)25(3)18-28/h8-22H,7,23H2,1-6H3,(H,40,41,43)(H2,42,44,47).

What are the key properties of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 640.79 g/mol, XLogP of 8.65, 9 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-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).