1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C₃₇H₃₄N₈O₂ — CID 118243861

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 118243861) has the molecular formula C₃₇H₃₄N₈O₂ and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 118243861
• Molecular Formula: C₃₇H₃₄N₈O₂
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc5cc[nH]c45)n3)c3ccccc23)cc1
• InChI: InChI=1S/C37H34N8O2/c1-23-12-14-25(15-13-23)45-32(22-31(44-45)37(2,3)4)42-36(46)41-28-16-17-30(27-10-6-5-9-26(27)28)47-33-19-21-39-35(43-33)40-29-11-7-8-24-18-20-38-34(24)29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46)
• InChIKey: TWDDUEOYZSDFOS-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 118243861) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc5cc[nH]c45)n3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is TWDDUEOYZSDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O2/c1-23-12-14-25(15-13-23)45-32(22-31(44-45)37(2,3)4)42-36(46)41-28-16-17-30(27-10-6-5-9-26(27)28)47-33-19-21-39-35(43-33)40-29-11-7-8-24-18-20-38-34(24)29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 622.73 g/mol, XLogP of 9.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(1H-indol-7-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 118243861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118243861 — identifiers, structure, computed properties (public domain)

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