(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone

C17H23N3O — CID 95228878

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)[C@H]1CC13CCC3)C2
InChIInChI=1S/C17H23N3O/c1-16(2,3)15-18-8-11-9-20(10-13(11)19-15)14(21)12-7-17(12)5-4-6-17/h8,12H,4-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyVEVLXKJNQJMGQS-GFCCVEGCSA-N
MW285.39 g/mol
LogP2.81
Rot. Bonds1

About (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone (PubChem CID 95228878) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
PubChem CID95228878
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)[C@H]1CC13CCC3)C2
InChIInChI=1S/C17H23N3O/c1-16(2,3)15-18-8-11-9-20(10-13(11)19-15)14(21)12-7-17(12)5-4-6-17/h8,12H,4-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyVEVLXKJNQJMGQS-GFCCVEGCSA-N
XLogP2.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 56756290
(4R)-4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-oxazolidin-2-one
CID 95222499
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 56738601
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 56744355
(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
4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 56747777
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzonitrile
CID 56759610
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
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone (CID 95228878) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone is CC(C)(C)c1ncc2c(n1)CN(C(=O)[C@H]1CC13CCC3)C2.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone?
The InChIKey is VEVLXKJNQJMGQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O/c1-16(2,3)15-18-8-11-9-20(10-13(11)19-15)14(21)12-7-17(12)5-4-6-17/h8,12H,4-7,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone has a molecular weight of 285.39 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[(2S)-spiro[2.3]hexan-2-yl]methanone is sourced from PubChem (CID 95228878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).