1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione

C43H47FN4O6 — CID 160579213

IUPAC1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5ccccc5OCCOC5CCCCO5)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C43H47FN4O6/c1-46(2)28-30-13-17-31(18-14-30)32-8-7-9-35(25-32)47-41-37(26-33(44)27-45-41)42(50)48(43(47)51)34-19-15-29(16-20-34)24-38(49)36-10-3-4-11-39(36)52-22-23-54-40-12-5-6-21-53-40/h3-4,7-11,13-14,17-18,25-27,29,34,40H,5-6,12,15-16,19-24,28H2,1-2H3
InChIKeyRBNYHTXNPWFQPA-UHFFFAOYSA-N
MW734.87 g/mol
LogP7.34
Rot. Bonds13

About 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione

1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 160579213) has the molecular formula C43H47FN4O6 and a molecular weight of 734.87 g/mol. Its IUPAC name is 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID160579213
Molecular FormulaC43H47FN4O6
Molecular Weight734.87 g/mol
Exact Mass734.35
IUPAC Name1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5ccccc5OCCOC5CCCCO5)CC4)c(=O)c4cc(F)cnc43)c2)cc1
InChIInChI=1S/C43H47FN4O6/c1-46(2)28-30-13-17-31(18-14-30)32-8-7-9-35(25-32)47-41-37(26-33(44)27-45-41)42(50)48(43(47)51)34-19-15-29(16-20-34)24-38(49)36-10-3-4-11-39(36)52-22-23-54-40-12-5-6-21-53-40/h3-4,7-11,13-14,17-18,25-27,29,34,40H,5-6,12,15-16,19-24,28H2,1-2H3
InChIKeyRBNYHTXNPWFQPA-UHFFFAOYSA-N
XLogP7.34
TPSA104.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 160579213) is 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5ccccc5OCCOC5CCCCO5)CC4)c(=O)c4cc(F)cnc43)c2)cc1.
What is the InChIKey of 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RBNYHTXNPWFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN4O6/c1-46(2)28-30-13-17-31(18-14-30)32-8-7-9-35(25-32)47-41-37(26-33(44)27-45-41)42(50)48(43(47)51)34-19-15-29(16-20-34)24-38(49)36-10-3-4-11-39(36)52-22-23-54-40-12-5-6-21-53-40/h3-4,7-11,13-14,17-18,25-27,29,34,40H,5-6,12,15-16,19-24,28H2,1-2H3.
What are the key properties of 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?
1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 734.87 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 160579213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).