1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea

C39H41N5O3 — CID 22105973

About 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (PubChem CID 22105973) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• PubChem CID: 22105973
• Molecular Formula: C39H41N5O3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.32
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea
• SMILES: C#CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCc3cccnc3)c2)c2cccnc21
• InChI: InChI=1S/C39H41N5O3/c1-6-7-8-22-44-37-33(18-12-21-41-37)34(29-14-9-15-30(24-29)47-23-19-28-13-11-20-40-25-28)36(38(44)45)43-39(46)42-35-31(26(2)3)16-10-17-32(35)27(4)5/h1,9-18,20-21,24-27H,7-8,19,22-23H2,2-5H3,(H2,42,43,46)
• InChIKey: RXQMLQUXZJOMAI-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea (CID 22105973) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is C#CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCCc3cccnc3)c2)c2cccnc21.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea?

The InChIKey is RXQMLQUXZJOMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-6-7-8-22-44-37-33(18-12-21-41-37)34(29-14-9-15-30(24-29)47-23-19-28-13-11-20-40-25-28)36(38(44)45)43-39(46)42-35-31(26(2)3)16-10-17-32(35)27(4)5/h1,9-18,20-21,24-27H,7-8,19,22-23H2,2-5H3,(H2,42,43,46).

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea has a molecular weight of 627.79 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-pent-4-ynyl-4-[3-(2-pyridin-3-ylethoxy)phenyl]-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 22105973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).