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

C24H21F3N6O2 — CID 59639510

IUPAC1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1nc(-c2ccc(F)cc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C24H21F3N6O2/c1-13-12-14(25)6-7-15(13)20-16-8-9-19(34)33(21-17(26)4-3-5-18(21)27)22(16)32-23(31-20)29-10-11-30-24(35)28-2/h3-9,12H,10-11H2,1-2H3,(H2,28,30,35)(H,29,31,32)
InChIKeyPEBARNOEEPAFQA-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.51
Rot. Bonds6

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

1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea (PubChem CID 59639510) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 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-methylurea.

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-methylurea
PubChem CID59639510
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1nc(-c2ccc(F)cc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C24H21F3N6O2/c1-13-12-14(25)6-7-15(13)20-16-8-9-19(34)33(21-17(26)4-3-5-18(21)27)22(16)32-23(31-20)29-10-11-30-24(35)28-2/h3-9,12H,10-11H2,1-2H3,(H2,28,30,35)(H,29,31,32)
InChIKeyPEBARNOEEPAFQA-UHFFFAOYSA-N
XLogP3.51
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methylurea?
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-methylurea (CID 59639510) is 1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea.
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-methylurea?
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-methylurea is CNC(=O)NCCNc1nc(-c2ccc(F)cc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
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-methylurea?
The InChIKey is PEBARNOEEPAFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-13-12-14(25)6-7-15(13)20-16-8-9-19(34)33(21-17(26)4-3-5-18(21)27)22(16)32-23(31-20)29-10-11-30-24(35)28-2/h3-9,12H,10-11H2,1-2H3,(H2,28,30,35)(H,29,31,32).
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-methylurea?
1-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3-methylurea has a molecular weight of 482.47 g/mol, XLogP of 3.51, 6 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-methylurea is sourced from PubChem (CID 59639510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).