1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one

C18H22N4O — CID 56744083

IUPAC1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCc1cccnc1)C2
InChIInChI=1S/C18H22N4O/c1-13(2)8-17-20-10-15-11-22(12-16(15)21-17)18(23)6-5-14-4-3-7-19-9-14/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3
InChIKeyCIYZTKRAAXMXNC-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.55
Rot. Bonds5

About 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one

1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 56744083) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID56744083
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCc1cccnc1)C2
InChIInChI=1S/C18H22N4O/c1-13(2)8-17-20-10-15-11-22(12-16(15)21-17)18(23)6-5-14-4-3-7-19-9-14/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3
InChIKeyCIYZTKRAAXMXNC-UHFFFAOYSA-N
XLogP2.55
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56760210
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511
2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56752405
(5-chloro-2-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56742347
(2-ethoxyphenyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753877
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 95221047
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97434955
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropan-1-one
CID 121190856
2-methyl-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56756936
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753171
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-(4-methoxyphenyl)butan-1-one
CID 56754045
(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
CID 56739668

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one (CID 56744083) is 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one is CC(C)Cc1ncc2c(n1)CN(C(=O)CCc1cccnc1)C2.
What is the InChIKey of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is CIYZTKRAAXMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13(2)8-17-20-10-15-11-22(12-16(15)21-17)18(23)6-5-14-4-3-7-19-9-14/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one?
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 56744083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).