1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C39H40N8O2 — CID 118317542

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317542) has the molecular formula C39H40N8O2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317542
• Molecular Formula: C39H40N8O2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.33
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc5c(n4)CCCC5)c3)c3ccccc23)cc1
• InChI: InChI=1S/C39H40N8O2/c1-25-13-15-27(16-14-25)47-37(22-34(46-47)39(2,3)4)45-38(48)43-30-17-18-33(29-10-6-5-9-28(29)30)49-24-26-19-20-40-35(21-26)44-36-23-41-31-11-7-8-12-32(31)42-36/h5-6,9-10,13-23H,7-8,11-12,24H2,1-4H3,(H,40,42,44)(H2,43,45,48)
• InChIKey: BIVMPNCFARSGKP-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317542) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc5c(n4)CCCC5)c3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is BIVMPNCFARSGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N8O2/c1-25-13-15-27(16-14-25)47-37(22-34(46-47)39(2,3)4)45-38(48)43-30-17-18-33(29-10-6-5-9-28(29)30)49-24-26-19-20-40-35(21-26)44-36-23-41-31-11-7-8-12-32(31)42-36/h5-6,9-10,13-23H,7-8,11-12,24H2,1-4H3,(H,40,42,44)(H2,43,45,48).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 652.80 g/mol, XLogP of 8.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(5,6,7,8-tetrahydroquinoxalin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).