methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate

C25H28FN3O6 — CID 67917002

IUPACmethyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H28FN3O6/c1-13(2)22-18(10-9-16(30)11-17(31)12-19(32)35-4)20(14-5-7-15(26)8-6-14)21-23(27-22)29(3)25(34)28-24(21)33/h5-10,13,16-17,30-31H,11-12H2,1-4H3,(H,28,33,34)/b10-9+
InChIKeyPYIMCAKYJCSLLQ-MDZDMXLPSA-N
MW485.51 g/mol
LogP2.24
Rot. Bonds8

About methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate

methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 67917002) has the molecular formula C25H28FN3O6 and a molecular weight of 485.51 g/mol. Its IUPAC name is methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID67917002
Molecular FormulaC25H28FN3O6
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Namemethyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H28FN3O6/c1-13(2)22-18(10-9-16(30)11-17(31)12-19(32)35-4)20(14-5-7-15(26)8-6-14)21-23(27-22)29(3)25(34)28-24(21)33/h5-10,13,16-17,30-31H,11-12H2,1-4H3,(H,28,33,34)/b10-9+
InChIKeyPYIMCAKYJCSLLQ-MDZDMXLPSA-N
XLogP2.24
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
5-(4-fluorophenyl)-7-propan-2-yl-1-propyl-6-[(E,3S,5S)-3,5,7-trihydroxyhept-1-enyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 59965401
(E,3R,5S)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 10391449
methyl 7-[2-cyclopropyl-4-(4-fluorophenyl)-5-(methoxymethyl)-6-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 174275815
(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
CID 71020993
(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 149125152
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 123422616
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23684885
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 45038876

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate (CID 67917002) is methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is PYIMCAKYJCSLLQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H28FN3O6/c1-13(2)22-18(10-9-16(30)11-17(31)12-19(32)35-4)20(14-5-7-15(26)8-6-14)21-23(27-22)29(3)25(34)28-24(21)33/h5-10,13,16-17,30-31H,11-12H2,1-4H3,(H,28,33,34)/b10-9+.
What are the key properties of methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate?
methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 485.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-(4-fluorophenyl)-1-methyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 67917002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).