methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C29H25FN6O5 — CID 15951619

IUPACmethyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C29H25FN6O5/c1-41-28(39)17-5-4-6-21(13-17)35-25-22(14-18(30)15-31-25)27(38)36(29(35)40)20-10-8-19(9-11-20)32-26(37)23-16-34-12-3-2-7-24(34)33-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,32,37)
InChIKeyOIJBOTMQLOCGCD-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15951619) has the molecular formula C29H25FN6O5 and a molecular weight of 556.55 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15951619
Molecular FormulaC29H25FN6O5
Molecular Weight556.55 g/mol
Exact Mass556.19
IUPAC Namemethyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C29H25FN6O5/c1-41-28(39)17-5-4-6-21(13-17)35-25-22(14-18(30)15-31-25)27(38)36(29(35)40)20-10-8-19(9-11-20)32-26(37)23-16-34-12-3-2-7-24(34)33-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,32,37)
InChIKeyOIJBOTMQLOCGCD-UHFFFAOYSA-N
XLogP3.03
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15951619) is methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)c4cn5ccccc5n4)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is OIJBOTMQLOCGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O5/c1-41-28(39)17-5-4-6-21(13-17)35-25-22(14-18(30)15-31-25)27(38)36(29(35)40)20-10-8-19(9-11-20)32-26(37)23-16-34-12-3-2-7-24(34)33-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,32,37).
What are the key properties of methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 556.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-3-[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15951619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).