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

C27H26F2N6O2 — CID 146676589

IUPAC1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H26F2N6O2/c1-37-34-27(36)33-26-21(3-2-8-31-26)16-4-5-24-22(13-16)25(35-9-6-20(30)7-10-35)23(15-32-24)17-11-18(28)14-19(29)12-17/h2-5,8,11-15,20H,6-7,9-10,30H2,1H3,(H2,31,33,34,36)
InChIKeyFHPCZZCAZHBCKM-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.85
Rot. Bonds5

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

1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea (PubChem CID 146676589) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea
PubChem CID146676589
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea
SMILESCONC(=O)Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H26F2N6O2/c1-37-34-27(36)33-26-21(3-2-8-31-26)16-4-5-24-22(13-16)25(35-9-6-20(30)7-10-35)23(15-32-24)17-11-18(28)14-19(29)12-17/h2-5,8,11-15,20H,6-7,9-10,30H2,1H3,(H2,31,33,34,36)
InChIKeyFHPCZZCAZHBCKM-UHFFFAOYSA-N
XLogP4.85
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.85
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-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?
The IUPAC name of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea (CID 146676589) is 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea.
What is the SMILES notation for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?
The canonical SMILES for 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea is CONC(=O)Nc1ncccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?
The InChIKey is FHPCZZCAZHBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-37-34-27(36)33-26-21(3-2-8-31-26)16-4-5-24-22(13-16)25(35-9-6-20(30)7-10-35)23(15-32-24)17-11-18(28)14-19(29)12-17/h2-5,8,11-15,20H,6-7,9-10,30H2,1H3,(H2,31,33,34,36).
What are the key properties of 1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea?
1-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea has a molecular weight of 504.54 g/mol, XLogP of 4.85, 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-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]-3-methoxyurea is sourced from PubChem (CID 146676589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).