[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

C18H25N5O — CID 56746560

IUPAC[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)c(C)n1
InChIInChI=1S/C18H25N5O/c1-5-6-23-10-15(13(4)21-23)18(24)22-9-14-8-19-17(7-12(2)3)20-16(14)11-22/h8,10,12H,5-7,9,11H2,1-4H3
InChIKeyZIJNITBLYAGDRP-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.75
Rot. Bonds5

About [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 56746560) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID56746560
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)c(C)n1
InChIInChI=1S/C18H25N5O/c1-5-6-23-10-15(13(4)21-23)18(24)22-9-14-8-19-17(7-12(2)3)20-16(14)11-22/h8,10,12H,5-7,9,11H2,1-4H3
InChIKeyZIJNITBLYAGDRP-UHFFFAOYSA-N
XLogP2.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (CID 56746560) is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)c(C)n1.
What is the InChIKey of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is ZIJNITBLYAGDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-5-6-23-10-15(13(4)21-23)18(24)22-9-14-8-19-17(7-12(2)3)20-16(14)11-22/h8,10,12H,5-7,9,11H2,1-4H3.
What are the key properties of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 56746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).