[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C17H21N5O2 — CID 91844186

IUPAC[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C17H21N5O2/c1-10(2)5-15-18-6-11-7-22(8-14(11)19-15)17(23)16-12-9-24-4-3-13(12)20-21-16/h6,10H,3-5,7-9H2,1-2H3,(H,20,21)
InChIKeyQCBJWNYGQWUPIL-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.63
Rot. Bonds3

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

[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 91844186) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID91844186
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C17H21N5O2/c1-10(2)5-15-18-6-11-7-22(8-14(11)19-15)17(23)16-12-9-24-4-3-13(12)20-21-16/h6,10H,3-5,7-9H2,1-2H3,(H,20,21)
InChIKeyQCBJWNYGQWUPIL-UHFFFAOYSA-N
XLogP1.63
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
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]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (CID 91844186) is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is CC(C)Cc1ncc2c(n1)CN(C(=O)c1n[nH]c3c1COCC3)C2.
What is the InChIKey of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is QCBJWNYGQWUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-10(2)5-15-18-6-11-7-22(8-14(11)19-15)17(23)16-12-9-24-4-3-13(12)20-21-16/h6,10H,3-5,7-9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 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]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 91844186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).