(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone

C17H25N3O2 — CID 56756290

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)CCC1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)14-18-8-12-9-20(10-13(12)19-14)15(21)17(11-22-4)6-5-7-17/h8H,5-7,9-11H2,1-4H3
InChIKeyWHNDJZGOTBDRDE-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.43
Rot. Bonds3

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

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone (PubChem CID 56756290) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
PubChem CID56756290
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
SMILESCOCC1(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)CCC1
InChIInChI=1S/C17H25N3O2/c1-16(2,3)14-18-8-12-9-20(10-13(12)19-14)15(21)17(11-22-4)6-5-7-17/h8H,5-7,9-11H2,1-4H3
InChIKeyWHNDJZGOTBDRDE-UHFFFAOYSA-N
XLogP2.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 95228878
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
CID 56745016
4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 56747777
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74239939
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56755881
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone (CID 56756290) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone is COCC1(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)CCC1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
The InChIKey is WHNDJZGOTBDRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2,3)14-18-8-12-9-20(10-13(12)19-14)15(21)17(11-22-4)6-5-7-17/h8H,5-7,9-11H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone has a molecular weight of 303.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 56756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).