1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone

C16H21N5O — CID 56742608

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2Cc3cnc(CC(C)C)nc3C2)c1
InChIInChI=1S/C16H21N5O/c1-11(2)4-15-17-6-13-8-20(9-14(13)19-15)16(22)10-21-7-12(3)5-18-21/h5-7,11H,4,8-10H2,1-3H3
InChIKeyIKOBSBGAKULJQB-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 56742608) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID56742608
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2Cc3cnc(CC(C)C)nc3C2)c1
InChIInChI=1S/C16H21N5O/c1-11(2)4-15-17-6-13-8-20(9-14(13)19-15)16(22)10-21-7-12(3)5-18-21/h5-7,11H,4,8-10H2,1-3H3
InChIKeyIKOBSBGAKULJQB-UHFFFAOYSA-N
XLogP1.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 56742608) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2Cc3cnc(CC(C)C)nc3C2)c1.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is IKOBSBGAKULJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11(2)4-15-17-6-13-8-20(9-14(13)19-15)16(22)10-21-7-12(3)5-18-21/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 299.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56742608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).