1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C37H38N8O2 — CID 118316868

About 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118316868) has the molecular formula C37H38N8O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118316868
• Molecular Formula: C37H38N8O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.31
• IUPAC Name: 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CC(C)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)c1
• InChI: InChI=1S/C37H38N8O2/c1-24(2)26-9-8-10-27(20-26)45-35(21-32(44-45)37(3,4)5)43-36(46)41-30-13-14-31(29-12-7-6-11-28(29)30)47-23-25-15-16-39-33(19-25)42-34-22-38-17-18-40-34/h6-22,24H,23H2,1-5H3,(H,39,40,42)(H2,41,43,46)
• InChIKey: TTWJVFNZSJKSNU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	8.60
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-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118316868) is 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CC(C)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)c1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is TTWJVFNZSJKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O2/c1-24(2)26-9-8-10-27(20-26)45-35(21-32(44-45)37(3,4)5)43-36(46)41-30-13-14-31(29-12-7-6-11-28(29)30)47-23-25-15-16-39-33(19-25)42-34-22-38-17-18-40-34/h6-22,24H,23H2,1-5H3,(H,39,40,42)(H2,41,43,46).

What are the key properties of 1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(3-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 626.77 g/mol, XLogP of 8.60, 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-propan-2-ylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118316868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).