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

C37H38N8O3 — CID 118317423

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

1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317423) has the molecular formula C37H38N8O3 and a molecular weight of 642.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]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-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317423
• Molecular Formula: C37H38N8O3
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.31
• IUPAC Name: 1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: COCCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)c1
• InChI: InChI=1S/C37H38N8O3/c1-37(2,3)32-22-35(45(44-32)27-9-7-8-25(20-27)15-19-47-4)43-36(46)41-30-12-13-31(29-11-6-5-10-28(29)30)48-24-26-14-16-39-33(21-26)42-34-23-38-17-18-40-34/h5-14,16-18,20-23H,15,19,24H2,1-4H3,(H,39,40,42)(H2,41,43,46)
• InChIKey: PAHOGUTUNVLBSH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]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-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317423) is 1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]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-(2-methoxyethyl)phenyl]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-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is COCCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)c1.

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

The InChIKey is PAHOGUTUNVLBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O3/c1-37(2,3)32-22-35(45(44-32)27-9-7-8-25(20-27)15-19-47-4)43-36(46)41-30-12-13-31(29-11-6-5-10-28(29)30)48-24-26-14-16-39-33(21-26)42-34-23-38-17-18-40-34/h5-14,16-18,20-23H,15,19,24H2,1-4H3,(H,39,40,42)(H2,41,43,46).

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

1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 642.76 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(2-methoxyethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).