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

C37H39N9O2 — CID 118317273

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

1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317273) has the molecular formula C37H39N9O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]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-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317273
• Molecular Formula: C37H39N9O2
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.32
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CN(C)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C37H39N9O2/c1-37(2,3)32-21-35(46(44-32)27-12-10-25(11-13-27)23-45(4)5)43-36(47)41-30-14-15-31(29-9-7-6-8-28(29)30)48-24-26-16-17-39-33(20-26)42-34-22-38-18-19-40-34/h6-22H,23-24H2,1-5H3,(H,39,40,42)(H2,41,43,47)
• InChIKey: PHXVOOKLSPXNJE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]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-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317273) is 1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]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-[4-[(dimethylamino)methyl]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-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CN(C)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)cc1.

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

The InChIKey is PHXVOOKLSPXNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9O2/c1-37(2,3)32-21-35(46(44-32)27-12-10-25(11-13-27)23-45(4)5)43-36(47)41-30-14-15-31(29-9-7-6-8-28(29)30)48-24-26-16-17-39-33(20-26)42-34-22-38-18-19-40-34/h6-22H,23-24H2,1-5H3,(H,39,40,42)(H2,41,43,47).

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

1-[3-tert-butyl-1-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 641.78 g/mol, XLogP of 7.54, 10 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-[4-[(dimethylamino)methyl]phenyl]pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).