(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one

C15H19N5O — CID 95221648

IUPAC(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)[C@H](CC)n1cccn1)C2
InChIInChI=1S/C15H19N5O/c1-3-13(20-7-5-6-17-20)15(21)19-9-11-8-16-14(4-2)18-12(11)10-19/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeySVWMBCLIQUCNLY-ZDUSSCGKSA-N
MW285.35 g/mol
LogP1.73
Rot. Bonds4

About (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one

(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one (PubChem CID 95221648) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one
PubChem CID95221648
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)[C@H](CC)n1cccn1)C2
InChIInChI=1S/C15H19N5O/c1-3-13(20-7-5-6-17-20)15(21)19-9-11-8-16-14(4-2)18-12(11)10-19/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKeySVWMBCLIQUCNLY-ZDUSSCGKSA-N
XLogP1.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrrol-1-ylbutan-1-one
CID 56744309
(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one
CID 95222416
N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 95200929
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylpropan-1-one
CID 56759558
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
2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
CID 56741223
2-(dimethylamino)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-methylphenyl)ethanone
CID 56759694
1-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylbutan-1-one
CID 169419833
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-quinolin-8-ylmethanone
CID 56754940
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-phenylphenyl)methanone
CID 56743916
(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97130710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one (CID 95221648) is (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one is CCc1ncc2c(n1)CN(C(=O)[C@H](CC)n1cccn1)C2.
What is the InChIKey of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one?
The InChIKey is SVWMBCLIQUCNLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-13(20-7-5-6-17-20)15(21)19-9-11-8-16-14(4-2)18-12(11)10-19/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one?
(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one has a molecular weight of 285.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 95221648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).