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

C29H28F3N5O3 — CID 140837095

IUPAC1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H28F3N5O3/c1-39-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)37-7-5-20(33)6-8-37)22-13-19(31)14-25(32)27(22)35-29(38)36-40-2/h3-4,9-15,20H,5-8,33H2,1-2H3,(H2,35,36,38)
InChIKeyKUUPFEPDXCVNRX-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.61
Rot. Bonds6

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

1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea (PubChem CID 140837095) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
PubChem CID140837095
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H28F3N5O3/c1-39-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)37-7-5-20(33)6-8-37)22-13-19(31)14-25(32)27(22)35-29(38)36-40-2/h3-4,9-15,20H,5-8,33H2,1-2H3,(H2,35,36,38)
InChIKeyKUUPFEPDXCVNRX-UHFFFAOYSA-N
XLogP5.61
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.61
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-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea (CID 140837095) is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea.
What is the SMILES notation for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The canonical SMILES for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea is CONC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
The InChIKey is KUUPFEPDXCVNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-39-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)37-7-5-20(33)6-8-37)22-13-19(31)14-25(32)27(22)35-29(38)36-40-2/h3-4,9-15,20H,5-8,33H2,1-2H3,(H2,35,36,38).
What are the key properties of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea?
1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea has a molecular weight of 551.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea is sourced from PubChem (CID 140837095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).