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

C24H19F3N8O — CID 11853799

IUPAC1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCc1cc(F)ccc1-c1nc(NCC/N=C(\N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C24H19F3N8O/c1-13-11-14(25)5-6-15(13)20-16-7-8-19(36)35(21-17(26)3-2-4-18(21)27)22(16)34-24(33-20)31-10-9-30-23(29)32-12-28/h2-8,11H,9-10H2,1H3,(H3,29,30,32)(H,31,33,34)
InChIKeyZQFBVJBAWLZLOM-UHFFFAOYSA-N
MW492.47 g/mol
LogP2.97
Rot. Bonds6

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

1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 11853799) has the molecular formula C24H19F3N8O and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID11853799
Molecular FormulaC24H19F3N8O
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine
SMILESCc1cc(F)ccc1-c1nc(NCC/N=C(\N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C24H19F3N8O/c1-13-11-14(25)5-6-15(13)20-16-7-8-19(36)35(21-17(26)3-2-4-18(21)27)22(16)34-24(33-20)31-10-9-30-23(29)32-12-28/h2-8,11H,9-10H2,1H3,(H3,29,30,32)(H,31,33,34)
InChIKeyZQFBVJBAWLZLOM-UHFFFAOYSA-N
XLogP2.97
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine (CID 11853799) is 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine is Cc1cc(F)ccc1-c1nc(NCC/N=C(\N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is ZQFBVJBAWLZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O/c1-13-11-14(25)5-6-15(13)20-16-7-8-19(36)35(21-17(26)3-2-4-18(21)27)22(16)34-24(33-20)31-10-9-30-23(29)32-12-28/h2-8,11H,9-10H2,1H3,(H3,29,30,32)(H,31,33,34).
What are the key properties of 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine?
1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 492.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11853799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).