1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C27H25N7O — CID 44533389

IUPAC1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc23)CC1
InChIInChI=1S/C27H25N7O/c1-33-12-14-34(15-13-33)26-8-11-30-25-5-3-22(17-24(25)26)32-27(35)31-21-2-4-23(20(16-21)18-28)19-6-9-29-10-7-19/h2-11,16-17H,12-15H2,1H3,(H2,31,32,35)
InChIKeyUREUCXKBRZBXJU-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.56
Rot. Bonds4

About 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533389) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533389
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc23)CC1
InChIInChI=1S/C27H25N7O/c1-33-12-14-34(15-13-33)26-8-11-30-25-5-3-22(17-24(25)26)32-27(35)31-21-2-4-23(20(16-21)18-28)19-6-9-29-10-7-19/h2-11,16-17H,12-15H2,1H3,(H2,31,32,35)
InChIKeyUREUCXKBRZBXJU-UHFFFAOYSA-N
XLogP4.56
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533389) is 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc23)CC1.
What is the InChIKey of 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is UREUCXKBRZBXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-33-12-14-34(15-13-33)26-8-11-30-25-5-3-22(17-24(25)26)32-27(35)31-21-2-4-23(20(16-21)18-28)19-6-9-29-10-7-19/h2-11,16-17H,12-15H2,1H3,(H2,31,32,35).
What are the key properties of 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 463.55 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-pyridin-4-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).