1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea

C27H27N5O — CID 44533443

IUPAC1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C27H27N5O/c1-31-15-17-32(18-16-31)26-13-14-28-25-12-11-23(19-24(25)26)30-27(33)29-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,29,30,33)
InChIKeyVEDXEPWYLNIAJY-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.30
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea

1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea (PubChem CID 44533443) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea
PubChem CID44533443
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1
InChIInChI=1S/C27H27N5O/c1-31-15-17-32(18-16-31)26-13-14-28-25-12-11-23(19-24(25)26)30-27(33)29-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,29,30,33)
InChIKeyVEDXEPWYLNIAJY-UHFFFAOYSA-N
XLogP5.30
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea (CID 44533443) is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea?
The InChIKey is VEDXEPWYLNIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-31-15-17-32(18-16-31)26-13-14-28-25-12-11-23(19-24(25)26)30-27(33)29-22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-14,19H,15-18H2,1H3,(H2,29,30,33).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea?
1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea has a molecular weight of 437.55 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 44533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).