1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea

C31H32N6O3 — CID 163654484

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

1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea (PubChem CID 163654484) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
• PubChem CID: 163654484
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(N)c3)c3ccccc23)cc1
• InChI: InChI=1S/C31H32N6O3/c1-31(2,3)27-18-29(37(36-27)21-9-11-22(39-4)12-10-21)35-30(38)34-25-13-14-26(24-8-6-5-7-23(24)25)40-19-20-15-16-33-28(32)17-20/h5-18H,19H2,1-4H3,(H2,32,33)(H2,34,35,38)
• InChIKey: IOZCOHKPUNAPCR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea (CID 163654484) is 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(N)c3)c3ccccc23)cc1.

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

The InChIKey is IOZCOHKPUNAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-31(2,3)27-18-29(37(36-27)21-9-11-22(39-4)12-10-21)35-30(38)34-25-13-14-26(24-8-6-5-7-23(24)25)40-19-20-15-16-33-28(32)17-20/h5-18H,19H2,1-4H3,(H2,32,33)(H2,34,35,38).

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

1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea has a molecular weight of 536.64 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 163654484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).