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

C20H25N3O — CID 95226511

IUPAC(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O/c1-4-17(15-8-6-5-7-9-15)20(24)23-12-16-11-21-19(10-14(2)3)22-18(16)13-23/h5-9,11,14,17H,4,10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyRMKQLBDWLVLLCT-QGZVFWFLSA-N
MW323.44 g/mol
LogP3.71
Rot. Bonds5

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

(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 95226511) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID95226511
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O/c1-4-17(15-8-6-5-7-9-15)20(24)23-12-16-11-21-19(10-14(2)3)22-18(16)13-23/h5-9,11,14,17H,4,10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyRMKQLBDWLVLLCT-QGZVFWFLSA-N
XLogP3.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
CID 97354955
(2-ethoxyphenyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753877
2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
CID 56741221
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
(5-chloro-2-pyridinyl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56742347
(1-cyclopropylpyrrol-2-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 118793271
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
CID 56744083
(4S)-4-acetamido-5-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
CID 56739668
2-(3,4-dichlorophenyl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56760210
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrrol-1-ylbutan-1-one
CID 56744309
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56754351
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753171

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 95226511) is (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1.
What is the InChIKey of (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is RMKQLBDWLVLLCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O/c1-4-17(15-8-6-5-7-9-15)20(24)23-12-16-11-21-19(10-14(2)3)22-18(16)13-23/h5-9,11,14,17H,4,10,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 95226511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).