6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H16N8O — CID 137145491

IUPAC6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILES[C-]#[N+]c1cccnc1N1CCN(c2nc3c(cnn3C)c(=O)[nH]2)CC1
InChIInChI=1S/C16H16N8O/c1-17-12-4-3-5-18-14(12)23-6-8-24(9-7-23)16-20-13-11(15(25)21-16)10-19-22(13)2/h3-5,10H,6-9H2,2H3,(H,20,21,25)
InChIKeyOQGUUWCECFFZOR-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.93
Rot. Bonds2

About 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137145491) has the molecular formula C16H16N8O and a molecular weight of 336.36 g/mol. Its IUPAC name is 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137145491
Molecular FormulaC16H16N8O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILES[C-]#[N+]c1cccnc1N1CCN(c2nc3c(cnn3C)c(=O)[nH]2)CC1
InChIInChI=1S/C16H16N8O/c1-17-12-4-3-5-18-14(12)23-6-8-24(9-7-23)16-20-13-11(15(25)21-16)10-19-22(13)2/h3-5,10H,6-9H2,2H3,(H,20,21,25)
InChIKeyOQGUUWCECFFZOR-UHFFFAOYSA-N
XLogP0.93
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

1-methyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141390559
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 154853609
1-tert-butyl-6-(4-phenylpiperazin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264543
6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137205782
1-methyl-6-[3-(phenoxymethyl)azetidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167753148
2-(4-methylpiperazin-1-yl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137160812
6-[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097239
6-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137209351
1-methyl-6-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137226125
1-methyl-6-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097230
1-methyl-6-[2-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137193673

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137145491) is 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is [C-]#[N+]c1cccnc1N1CCN(c2nc3c(cnn3C)c(=O)[nH]2)CC1.
What is the InChIKey of 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OQGUUWCECFFZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O/c1-17-12-4-3-5-18-14(12)23-6-8-24(9-7-23)16-20-13-11(15(25)21-16)10-19-22(13)2/h3-5,10H,6-9H2,2H3,(H,20,21,25).
What are the key properties of 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 336.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-isocyano-2-pyridinyl)piperazin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137145491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).