1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C34H34N8O3S — CID 118316843

About 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118316843) has the molecular formula C34H34N8O3S and a molecular weight of 634.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118316843
• Molecular Formula: C34H34N8O3S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.25
• IUPAC Name: 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)s1
• InChI: InChI=1S/C34H34N8O3S/c1-21-9-12-32(46-21)42-31(16-28(41-42)34(2,3)4)40-33(44)38-26-10-11-27(25-8-6-5-7-24(25)26)45-20-22-13-14-35-29(15-22)39-30-18-36-23(19-43)17-37-30/h5-18,43H,19-20H2,1-4H3,(H,35,37,39)(H2,38,40,44)
• InChIKey: LTSLVNKVMQTOEL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118316843) is 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)s1.

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

The InChIKey is LTSLVNKVMQTOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3S/c1-21-9-12-32(46-21)42-31(16-28(41-42)34(2,3)4)40-33(44)38-26-10-11-27(25-8-6-5-7-24(25)26)45-20-22-13-14-35-29(15-22)39-30-18-36-23(19-43)17-37-30/h5-18,43H,19-20H2,1-4H3,(H,35,37,39)(H2,38,40,44).

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

1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 634.77 g/mol, XLogP of 7.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118316843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).