1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C34H36N6O2 — CID 10209778

IUPAC1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(-n2ccnc2)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C34H36N6O2/c1-34(2,3)25-9-13-32(40-15-14-35-23-40)31(20-25)38-33(41)37-30-12-11-27(28-6-4-5-7-29(28)30)24-8-10-26(36-21-24)22-39-16-18-42-19-17-39/h4-15,20-21,23H,16-19,22H2,1-3H3,(H2,37,38,41)
InChIKeyNAZWEBNDZAMONP-UHFFFAOYSA-N
MW560.70 g/mol
LogP6.86
Rot. Bonds6

About 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10209778) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10209778
Molecular FormulaC34H36N6O2
Molecular Weight560.70 g/mol
Exact Mass560.29
IUPAC Name1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCC(C)(C)c1ccc(-n2ccnc2)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1
InChIInChI=1S/C34H36N6O2/c1-34(2,3)25-9-13-32(40-15-14-35-23-40)31(20-25)38-33(41)37-30-12-11-27(28-6-4-5-7-29(28)30)24-8-10-26(36-21-24)22-39-16-18-42-19-17-39/h4-15,20-21,23H,16-19,22H2,1-3H3,(H2,37,38,41)
InChIKeyNAZWEBNDZAMONP-UHFFFAOYSA-N
XLogP6.86
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10209778) is 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CC(C)(C)c1ccc(-n2ccnc2)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1.
What is the InChIKey of 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is NAZWEBNDZAMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-34(2,3)25-9-13-32(40-15-14-35-23-40)31(20-25)38-33(41)37-30-12-11-27(28-6-4-5-7-29(28)30)24-8-10-26(36-21-24)22-39-16-18-42-19-17-39/h4-15,20-21,23H,16-19,22H2,1-3H3,(H2,37,38,41).
What are the key properties of 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 560.70 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-imidazol-1-ylphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10209778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).