1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C39H42N8O3 — CID 118317548

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317548) has the molecular formula C39H42N8O3 and a molecular weight of 670.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317548
• Molecular Formula: C39H42N8O3
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.34
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(OCC(C)C)n4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C39H42N8O3/c1-25(2)23-50-37-22-40-21-35(44-37)43-34-19-27(17-18-41-34)24-49-32-16-15-31(29-9-7-8-10-30(29)32)42-38(48)45-36-20-33(39(4,5)6)46-47(36)28-13-11-26(3)12-14-28/h7-22,25H,23-24H2,1-6H3,(H,41,43,44)(H2,42,45,48)
• InChIKey: UXSWMGKIMUWKKM-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	8.82
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-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317548) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-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-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cncc(OCC(C)C)n4)c3)c3ccccc23)cc1.

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

The InChIKey is UXSWMGKIMUWKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N8O3/c1-25(2)23-50-37-22-40-21-35(44-37)43-34-19-27(17-18-41-34)24-49-32-16-15-31(29-9-7-8-10-30(29)32)42-38(48)45-36-20-33(39(4,5)6)46-47(36)28-13-11-26(3)12-14-28/h7-22,25H,23-24H2,1-6H3,(H,41,43,44)(H2,42,45,48).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 670.82 g/mol, XLogP of 8.82, 11 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-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).