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

C17H23N5O — CID 74239939

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C17H23N5O/c1-10-13(11(2)21-20-10)6-15(23)22-8-12-7-18-16(17(3,4)5)19-14(12)9-22/h7H,6,8-9H2,1-5H3,(H,20,21)
InChIKeySPNOFPQMKSQONU-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.20
Rot. Bonds2

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

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 74239939) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID74239939
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C17H23N5O/c1-10-13(11(2)21-20-10)6-15(23)22-8-12-7-18-16(17(3,4)5)19-14(12)9-22/h7H,6,8-9H2,1-5H3,(H,20,21)
InChIKeySPNOFPQMKSQONU-UHFFFAOYSA-N
XLogP2.20
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one
CID 171906544
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
CID 56745016
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146088530
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)-(3-chloro-2-methylphenyl)methanone
CID 56752015
(4R)-4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-oxazolidin-2-one
CID 95222499
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 74249254
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)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56746591
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 56756290

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 74239939) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is SPNOFPQMKSQONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-10-13(11(2)21-20-10)6-15(23)22-8-12-7-18-16(17(3,4)5)19-14(12)9-22/h7H,6,8-9H2,1-5H3,(H,20,21).
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 313.41 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 74239939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).