[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite

C23H24IN5O2 — CID 170216779

IUPAC[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite
SMILESCc1ccc(-c2cc3c(=O)n(C(C)C(C)(C)OI)cnc3c(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C23H24IN5O2/c1-14-6-8-16(9-7-14)19-10-18-21(20(27-19)17-11-26-28(5)12-17)25-13-29(22(18)30)15(2)23(3,4)31-24/h6-13,15H,1-5H3
InChIKeyOBPCVXFMPOCBNG-UHFFFAOYSA-N
MW529.38 g/mol
LogP4.87
Rot. Bonds5

About [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite

[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite (PubChem CID 170216779) has the molecular formula C23H24IN5O2 and a molecular weight of 529.38 g/mol. Its IUPAC name is [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite.

Molecular Properties

Compound Name[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite
PubChem CID170216779
Molecular FormulaC23H24IN5O2
Molecular Weight529.38 g/mol
Exact Mass529.10
IUPAC Name[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite
SMILESCc1ccc(-c2cc3c(=O)n(C(C)C(C)(C)OI)cnc3c(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C23H24IN5O2/c1-14-6-8-16(9-7-14)19-10-18-21(20(27-19)17-11-26-28(5)12-17)25-13-29(22(18)30)15(2)23(3,4)31-24/h6-13,15H,1-5H3
InChIKeyOBPCVXFMPOCBNG-UHFFFAOYSA-N
XLogP4.87
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 170215002
3-(2-hydroxy-2-methylpropyl)-8-(1-methylpyrazol-4-yl)-6-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170214984
3-[(3R,4R)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(5-methyl-2-pyridinyl)pyrido[3,4-d]pyrimidin-4-one
CID 170215033
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
6-(4-chlorophenyl)-3-(3-hydroxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891920
6-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-one
CID 156891926
3-[(3R,4S)-4-hydroxyoxolan-3-yl]-8-(1-methylpyrazol-4-yl)-6-(2-methyl-1,3-thiazol-5-yl)pyrido[3,4-d]pyrimidin-4-one
CID 170215048
3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170219524
3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one
CID 169054284
3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891923
8-(4-chlorophenyl)-3-(1-hydroxypropan-2-yl)-6-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
CID 156891887
3-(1-aminopropan-2-yl)-6-(4-morpholin-4-ylphenyl)-8-pyridin-3-ylpyrido[3,4-d]pyrimidin-4-one
CID 156891932

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite?
The IUPAC name of [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite (CID 170216779) is [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite.
What is the SMILES notation for [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite?
The canonical SMILES for [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite is Cc1ccc(-c2cc3c(=O)n(C(C)C(C)(C)OI)cnc3c(-c3cnn(C)c3)n2)cc1.
What is the InChIKey of [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite?
The InChIKey is OBPCVXFMPOCBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O2/c1-14-6-8-16(9-7-14)19-10-18-21(20(27-19)17-11-26-28(5)12-17)25-13-29(22(18)30)15(2)23(3,4)31-24/h6-13,15H,1-5H3.
What are the key properties of [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite?
[2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite has a molecular weight of 529.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]butan-2-yl] hypoiodite is sourced from PubChem (CID 170216779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).