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

C16H21N5O — CID 56759558

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cccn1
InChIInChI=1S/C16H21N5O/c1-11(21-7-5-6-18-21)14(22)20-9-12-8-17-15(16(2,3)4)19-13(12)10-20/h5-8,11H,9-10H2,1-4H3
InChIKeyHNJZJIHGQLHHLM-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.07
Rot. Bonds2

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

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one (PubChem CID 56759558) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
PubChem CID56759558
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cccn1
InChIInChI=1S/C16H21N5O/c1-11(21-7-5-6-18-21)14(22)20-9-12-8-17-15(16(2,3)4)19-13(12)10-20/h5-8,11H,9-10H2,1-4H3
InChIKeyHNJZJIHGQLHHLM-UHFFFAOYSA-N
XLogP2.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95202738
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 95221648
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
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)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56744355
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
2-tert-butyl-N-(2-chloro-3-pyridinyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 72877783
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(3-chloro-2-methylphenyl)methanone
CID 56752015
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
CID 95228878
1-(4-acetylpiperazin-1-yl)-2-pyrazol-1-ylpropan-1-one
CID 51076824
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1H-indol-2-yl)methanone
CID 56742883

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one (CID 56759558) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one is CC(C(=O)N1Cc2cnc(C(C)(C)C)nc2C1)n1cccn1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one?
The InChIKey is HNJZJIHGQLHHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11(21-7-5-6-18-21)14(22)20-9-12-8-17-15(16(2,3)4)19-13(12)10-20/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one has a molecular weight of 299.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 56759558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).