1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea

C29H23F3N6O2 — CID 59639557

IUPAC1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
SMILESCc1cc(F)ccc1-c1nc(NCCNC(=O)Nc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C29H23F3N6O2/c1-17-16-18(30)10-11-20(17)25-21-12-13-24(39)38(26-22(31)8-5-9-23(26)32)27(21)37-28(36-25)33-14-15-34-29(40)35-19-6-3-2-4-7-19/h2-13,16H,14-15H2,1H3,(H,33,36,37)(H2,34,35,40)
InChIKeyIXIXLADQBKUHRP-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.41
Rot. Bonds7

About 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea

1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea (PubChem CID 59639557) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
PubChem CID59639557
Molecular FormulaC29H23F3N6O2
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC Name1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea
SMILESCc1cc(F)ccc1-c1nc(NCCNC(=O)Nc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C29H23F3N6O2/c1-17-16-18(30)10-11-20(17)25-21-12-13-24(39)38(26-22(31)8-5-9-23(26)32)27(21)37-28(36-25)33-14-15-34-29(40)35-19-6-3-2-4-7-19/h2-13,16H,14-15H2,1H3,(H,33,36,37)(H2,34,35,40)
InChIKeyIXIXLADQBKUHRP-UHFFFAOYSA-N
XLogP5.41
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea 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-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea (CID 59639557) is 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea is Cc1cc(F)ccc1-c1nc(NCCNC(=O)Nc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
The InChIKey is IXIXLADQBKUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-17-16-18(30)10-11-20(17)25-21-12-13-24(39)38(26-22(31)8-5-9-23(26)32)27(21)37-28(36-25)33-14-15-34-29(40)35-19-6-3-2-4-7-19/h2-13,16H,14-15H2,1H3,(H,33,36,37)(H2,34,35,40).
What are the key properties of 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea?
1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea has a molecular weight of 544.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-phenylurea is sourced from PubChem (CID 59639557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).