1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea

C28H28F2N6O2 — CID 140837053

IUPAC1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H28F2N6O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)36-7-5-21(31)6-8-36)22-13-20(30)14-33-27(22)34-28(37)35-38-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H2,33,34,35,37)
InChIKeySLHVTRGUCKEPAQ-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.16
Rot. Bonds5

About 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea

1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea (PubChem CID 140837053) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea
PubChem CID140837053
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H28F2N6O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)36-7-5-21(31)6-8-36)22-13-20(30)14-33-27(22)34-28(37)35-38-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H2,33,34,35,37)
InChIKeySLHVTRGUCKEPAQ-UHFFFAOYSA-N
XLogP5.16
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea 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-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea?
The IUPAC name of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea (CID 140837053) is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea.
What is the SMILES notation for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea?
The canonical SMILES for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea is CONC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea?
The InChIKey is SLHVTRGUCKEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)36-7-5-21(31)6-8-36)22-13-20(30)14-33-27(22)34-28(37)35-38-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H2,33,34,35,37).
What are the key properties of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea?
1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea has a molecular weight of 518.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 140837053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).