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

C28H28ClFN6O2 — CID 140837027

IUPAC1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(Cl)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H28ClFN6O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)36-7-5-20(31)6-8-36)22-13-32-15-24(29)26(22)34-28(37)35-38-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H2,32,34,35,37)
InChIKeyCLGPMUVHORFLFO-UHFFFAOYSA-N
MW535.02 g/mol
LogP5.68
Rot. Bonds5

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

1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea (PubChem CID 140837027) has the molecular formula C28H28ClFN6O2 and a molecular weight of 535.02 g/mol. Its IUPAC name is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea
PubChem CID140837027
Molecular FormulaC28H28ClFN6O2
Molecular Weight535.02 g/mol
Exact Mass534.19
IUPAC Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(Cl)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H28ClFN6O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)36-7-5-20(31)6-8-36)22-13-32-15-24(29)26(22)34-28(37)35-38-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H2,32,34,35,37)
InChIKeyCLGPMUVHORFLFO-UHFFFAOYSA-N
XLogP5.68
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-chloro-4-pyridinyl]-3-methoxyurea?
The IUPAC name of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea (CID 140837027) is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-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-chloro-4-pyridinyl]-3-methoxyurea?
The canonical SMILES for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea is CONC(=O)Nc1c(Cl)cncc1-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-chloro-4-pyridinyl]-3-methoxyurea?
The InChIKey is CLGPMUVHORFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)36-7-5-20(31)6-8-36)22-13-32-15-24(29)26(22)34-28(37)35-38-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H2,32,34,35,37).
What are the key properties of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea?
1-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]-3-methoxyurea has a molecular weight of 535.02 g/mol, XLogP of 5.68, 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-chloro-4-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 140837027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).