N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide

C13H16N6O — CID 130430735

IUPACN-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide
SMILESCC(=O)Nc1nc2c(c(N3CCCC3)n1)CN(C#N)C2
InChIInChI=1S/C13H16N6O/c1-9(20)15-13-16-11-7-18(8-14)6-10(11)12(17-13)19-4-2-3-5-19/h2-7H2,1H3,(H,15,16,17,20)
InChIKeyXQZNASVVHBTDCP-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.83
Rot. Bonds2

About N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide

N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide (PubChem CID 130430735) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide
PubChem CID130430735
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC NameN-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide
SMILESCC(=O)Nc1nc2c(c(N3CCCC3)n1)CN(C#N)C2
InChIInChI=1S/C13H16N6O/c1-9(20)15-13-16-11-7-18(8-14)6-10(11)12(17-13)19-4-2-3-5-19/h2-7H2,1H3,(H,15,16,17,20)
InChIKeyXQZNASVVHBTDCP-UHFFFAOYSA-N
XLogP0.83
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 70710527
1-(2,4-Diamino-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl)ethanone
CID 267677
4-[(3R)-3-aminopyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 165671954
(3S)-3-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]pyrrolidin-2-one
CID 95144260
1-[4-(Dimethylamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2,2-trifluoroethanone
CID 134410661
N-[2-[(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-methylamino]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164111631
4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 175750355
N-(4-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 175750405
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 146153976
1-(4-Amino-5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)ethanone
CID 267681
1-{3-[(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
CID 56894712
6-Hexanoyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-diamine
CID 591262

Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide?
The IUPAC name of N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide (CID 130430735) is N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide is CC(=O)Nc1nc2c(c(N3CCCC3)n1)CN(C#N)C2.
What is the InChIKey of N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide?
The InChIKey is XQZNASVVHBTDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-9(20)15-13-16-11-7-18(8-14)6-10(11)12(17-13)19-4-2-3-5-19/h2-7H2,1H3,(H,15,16,17,20).
What are the key properties of N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide?
N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide has a molecular weight of 272.31 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-4-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 130430735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).