1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea

C30H28N6O — CID 44533377

IUPAC1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(-c6ccncc6)cccc45)cc23)CC1
InChIInChI=1S/C30H28N6O/c1-35-16-18-36(19-17-35)29-12-15-32-27-9-8-22(20-26(27)29)33-30(37)34-28-7-3-5-24-23(4-2-6-25(24)28)21-10-13-31-14-11-21/h2-15,20H,16-19H2,1H3,(H2,33,34,37)
InChIKeyPNWZGNPBLOWPSF-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.85
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea

1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea (PubChem CID 44533377) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea
PubChem CID44533377
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(-c6ccncc6)cccc45)cc23)CC1
InChIInChI=1S/C30H28N6O/c1-35-16-18-36(19-17-35)29-12-15-32-27-9-8-22(20-26(27)29)33-30(37)34-28-7-3-5-24-23(4-2-6-25(24)28)21-10-13-31-14-11-21/h2-15,20H,16-19H2,1H3,(H2,33,34,37)
InChIKeyPNWZGNPBLOWPSF-UHFFFAOYSA-N
XLogP5.85
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea (CID 44533377) is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(-c6ccncc6)cccc45)cc23)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea?
The InChIKey is PNWZGNPBLOWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-35-16-18-36(19-17-35)29-12-15-32-27-9-8-22(20-26(27)29)33-30(37)34-28-7-3-5-24-23(4-2-6-25(24)28)21-10-13-31-14-11-21/h2-15,20H,16-19H2,1H3,(H2,33,34,37).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea?
1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea has a molecular weight of 488.60 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-pyridin-4-ylnaphthalen-1-yl)urea is sourced from PubChem (CID 44533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).