1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone

C16H21N7O — CID 110263032

IUPAC1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nnc2n1CCN(c1ncccn1)CC2
InChIInChI=1S/C16H21N7O/c1-12(24)22-8-2-4-13(22)15-20-19-14-5-9-21(10-11-23(14)15)16-17-6-3-7-18-16/h3,6-7,13H,2,4-5,8-11H2,1H3
InChIKeyXKBCHNKVXDTRFU-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.81
Rot. Bonds2

About 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone

1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110263032) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID110263032
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nnc2n1CCN(c1ncccn1)CC2
InChIInChI=1S/C16H21N7O/c1-12(24)22-8-2-4-13(22)15-20-19-14-5-9-21(10-11-23(14)15)16-17-6-3-7-18-16/h3,6-7,13H,2,4-5,8-11H2,1H3
InChIKeyXKBCHNKVXDTRFU-UHFFFAOYSA-N
XLogP0.81
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
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2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N,N-dimethylacetamide
CID 72896291
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97405573
(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118740462
1-(9-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)-2-pyrazol-1-ylethanone
CID 132335079
1-[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidino]-3-(1H-pyrazol-1-yl)-1-propanone
CID 124047374
1-[9-ethyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 124049457
1-[9-(Propan-2-YL)-5H,6H,7H,8H,9H-imidazo[1,2-A][1,4]diazepin-8-YL]-3-(1H-pyrazol-1-YL)propan-1-one
CID 124049513
1-({4-methyl-5-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
CID 72903138
1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405583
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744470
N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 128990582

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone (CID 110263032) is 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1nnc2n1CCN(c1ncccn1)CC2.
What is the InChIKey of 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XKBCHNKVXDTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-12(24)22-8-2-4-13(22)15-20-19-14-5-9-21(10-11-23(14)15)16-17-6-3-7-18-16/h3,6-7,13H,2,4-5,8-11H2,1H3.
What are the key properties of 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone?
1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 327.39 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-pyrimidin-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110263032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).