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

C20H25N3O2 — CID 95198538

IUPAC(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C20H25N3O2/c1-5-17(25-15-9-7-6-8-10-15)18(24)23-12-14-11-21-19(20(2,3)4)22-16(14)13-23/h6-11,17H,5,12-13H2,1-4H3/t17-/m0/s1
InChIKeyOBGRVKXVCMFVOJ-KRWDZBQOSA-N
MW339.44 g/mol
LogP3.47
Rot. Bonds4

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

(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one (PubChem CID 95198538) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
PubChem CID95198538
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
SMILESCC[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C20H25N3O2/c1-5-17(25-15-9-7-6-8-10-15)18(24)23-12-14-11-21-19(20(2,3)4)22-16(14)13-23/h6-11,17H,5,12-13H2,1-4H3/t17-/m0/s1
InChIKeyOBGRVKXVCMFVOJ-KRWDZBQOSA-N
XLogP3.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one with MolForge

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Related Compounds

(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-ethoxyethanone
CID 56758681
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
CID 79410096
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1H-indol-2-yl)methanone
CID 56742883
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 71805777
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
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)-(1,3-dimethylindol-2-yl)methanone
CID 56750793

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one?
The IUPAC name of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one (CID 95198538) is (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one.
What is the SMILES notation for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one?
The canonical SMILES for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one is CC[C@H](Oc1ccccc1)C(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one?
The InChIKey is OBGRVKXVCMFVOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-5-17(25-15-9-7-6-8-10-15)18(24)23-12-14-11-21-19(20(2,3)4)22-16(14)13-23/h6-11,17H,5,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one?
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one is sourced from PubChem (CID 95198538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).