1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

C17H23N5O — CID 56759208

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H23N5O/c1-11-6-12(2)22(20-11)10-15(23)21-8-13-7-18-16(17(3,4)5)19-14(13)9-21/h6-7H,8-10H2,1-5H3
InChIKeyLGJADBDHOJCFJL-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.13
Rot. Bonds2

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 56759208) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID56759208
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIInChI=1S/C17H23N5O/c1-11-6-12(2)22(20-11)10-15(23)21-8-13-7-18-16(17(3,4)5)19-14(13)9-21/h6-7H,8-10H2,1-5H3
InChIKeyLGJADBDHOJCFJL-UHFFFAOYSA-N
XLogP2.13
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 56759208) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)n1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is LGJADBDHOJCFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-6-12(2)22(20-11)10-15(23)21-8-13-7-18-16(17(3,4)5)19-14(13)9-21/h6-7H,8-10H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 313.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56759208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).