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

C27H30FN7O2 — CID 140836926

IUPAC1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea
SMILESCONC(=O)Nc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H30FN7O2/c1-16-10-18(12-19(28)11-16)22-14-30-24-5-4-17(13-21(24)25(22)35-8-6-20(29)7-9-35)23-15-34(2)32-26(23)31-27(36)33-37-3/h4-5,10-15,20H,6-9,29H2,1-3H3,(H2,31,32,33,36)
InChIKeyTWABTJXJXJDAMJ-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.36
Rot. Bonds5

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

1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea (PubChem CID 140836926) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea
PubChem CID140836926
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea
SMILESCONC(=O)Nc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H30FN7O2/c1-16-10-18(12-19(28)11-16)22-14-30-24-5-4-17(13-21(24)25(22)35-8-6-20(29)7-9-35)23-15-34(2)32-26(23)31-27(36)33-37-3/h4-5,10-15,20H,6-9,29H2,1-3H3,(H2,31,32,33,36)
InChIKeyTWABTJXJXJDAMJ-UHFFFAOYSA-N
XLogP4.36
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-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-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea?
The IUPAC name of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea (CID 140836926) is 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea?
The canonical SMILES for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea is CONC(=O)Nc1nn(C)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea?
The InChIKey is TWABTJXJXJDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-16-10-18(12-19(28)11-16)22-14-30-24-5-4-17(13-21(24)25(22)35-8-6-20(29)7-9-35)23-15-34(2)32-26(23)31-27(36)33-37-3/h4-5,10-15,20H,6-9,29H2,1-3H3,(H2,31,32,33,36).
What are the key properties of 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea?
1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea has a molecular weight of 503.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-3-yl]-3-methoxyurea is sourced from PubChem (CID 140836926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).