3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

C20H23N5O — CID 56755881

IUPAC3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)CCn1cnc3ccccc31)C2
InChIInChI=1S/C20H23N5O/c1-20(2,3)19-21-10-14-11-25(12-16(14)23-19)18(26)8-9-24-13-22-15-6-4-5-7-17(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyHOAQVZRFYYCLON-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.06
Rot. Bonds3

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

3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (PubChem CID 56755881) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
PubChem CID56755881
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)CCn1cnc3ccccc31)C2
InChIInChI=1S/C20H23N5O/c1-20(2,3)19-21-10-14-11-25(12-16(14)23-19)18(26)8-9-24-13-22-15-6-4-5-7-17(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyHOAQVZRFYYCLON-UHFFFAOYSA-N
XLogP3.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
CID 56745016
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119410362
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-1-one
CID 3172857
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1H-indol-2-yl)methanone
CID 56742883
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74239939
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
3-(benzimidazol-1-yl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 132764398
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (CID 56755881) is 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is CC(C)(C)c1ncc2c(n1)CN(C(=O)CCn1cnc3ccccc31)C2.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The InChIKey is HOAQVZRFYYCLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2,3)19-21-10-14-11-25(12-16(14)23-19)18(26)8-9-24-13-22-15-6-4-5-7-17(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3.
What are the key properties of 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 349.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 56755881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).