1-[3-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 118309293

About 1-[3-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-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 118309293) has the molecular formula C34H34N8O3S and a molecular weight of 634.77 g/mol. Its IUPAC name is 1-[3-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-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: 118309293
• Molecular Formula: C34H34N8O3S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.25
• IUPAC Name: 1-[3-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: CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)n(-c2ccc(C)s2)n1
• InChI: InChI=1S/C34H34N8O3S/c1-3-4-7-24-17-32(42(41-24)33-13-10-22(2)46-33)40-34(44)38-28-11-12-29(27-9-6-5-8-26(27)28)45-21-23-14-15-35-30(16-23)39-31-19-36-25(20-43)18-37-31/h5-6,8-19,43H,3-4,7,20-21H2,1-2H3,(H,35,37,39)(H2,38,40,44)
• InChIKey: MCIZMBHDRHUEEI-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-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-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 118309293) is 1-[3-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-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-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 CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)n(-c2ccc(C)s2)n1.

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

What are the key properties of 1-[3-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-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 7.38, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-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 118309293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).