1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C37H39N9O3 — CID 118309247

About 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118309247) has the molecular formula C37H39N9O3 and a molecular weight of 657.78 g/mol. Its IUPAC name is 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118309247
• Molecular Formula: C37H39N9O3
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.32
• IUPAC Name: 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(N(C)C)n4)c3)c3ccccc23)n(-c2ccc(CO)cc2)n1
• InChI: InChI=1S/C37H39N9O3/c1-4-5-8-27-20-35(46(44-27)28-13-11-25(23-47)12-14-28)43-37(48)40-31-15-16-32(30-10-7-6-9-29(30)31)49-24-26-17-18-39-33(19-26)41-34-21-38-22-36(42-34)45(2)3/h6-7,9-22,47H,4-5,8,23-24H2,1-3H3,(H,39,41,42)(H2,40,43,48)
• InChIKey: CTERAAWNPHILIS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 142.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118309247) is 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(N(C)C)n4)c3)c3ccccc23)n(-c2ccc(CO)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is CTERAAWNPHILIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9O3/c1-4-5-8-27-20-35(46(44-27)28-13-11-25(23-47)12-14-28)43-37(48)40-31-15-16-32(30-10-7-6-9-29(30)31)49-24-26-17-18-39-33(19-26)41-34-21-38-22-36(42-34)45(2)3/h6-7,9-22,47H,4-5,8,23-24H2,1-3H3,(H,39,41,42)(H2,40,43,48).

What are the key properties of 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 657.78 g/mol, XLogP of 7.08, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118309247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).