1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea

C28H39N7O3 — CID 166636409

IUPAC1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1
InChIInChI=1S/C28H39N7O3/c1-21-19-30-20-34(21)13-4-11-32-28(36)35(23-8-14-33(2)15-9-23)24-5-6-25(26(18-24)37-3)38-16-10-22-7-12-31-27(29)17-22/h5-7,12,17-20,23H,4,8-11,13-16H2,1-3H3,(H2,29,31)(H,32,36)
InChIKeyLUXVBQYXNBNAIG-UHFFFAOYSA-N
MW521.67 g/mol
LogP3.50
Rot. Bonds11

About 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea

1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 166636409) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID166636409
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1
InChIInChI=1S/C28H39N7O3/c1-21-19-30-20-34(21)13-4-11-32-28(36)35(23-8-14-33(2)15-9-23)24-5-6-25(26(18-24)37-3)38-16-10-22-7-12-31-27(29)17-22/h5-7,12,17-20,23H,4,8-11,13-16H2,1-3H3,(H2,29,31)(H,32,36)
InChIKeyLUXVBQYXNBNAIG-UHFFFAOYSA-N
XLogP3.50
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea (CID 166636409) is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea is COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is LUXVBQYXNBNAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-21-19-30-20-34(21)13-4-11-32-28(36)35(23-8-14-33(2)15-9-23)24-5-6-25(26(18-24)37-3)38-16-10-22-7-12-31-27(29)17-22/h5-7,12,17-20,23H,4,8-11,13-16H2,1-3H3,(H2,29,31)(H,32,36).
What are the key properties of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea?
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 521.67 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 166636409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).