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'}

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

Related Compounds

BGT-226 free base
CID 11978790
1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
CID 11169326
Dibenzo[c,f][2,7]naphthyridine, 12
CID 17754398
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 59806289
1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
CID 11635694
8-(6-Methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one
CID 133053811
1-(2-(1-(2,5-difluorophenethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-3-(2-methylquinolin-4-yl)urea
CID 10303115
4-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435986
1-[8-(2-Methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533515
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
1-(4-fluoro-3-methylphenyl)-9-(6-methoxypyridin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350919

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).