1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C20H19N7O — CID 122446312

IUPAC1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C20H19N7O/c1-13(28)26-6-8-27(9-7-26)20-22-10-14(11-23-20)17-3-2-15-16-12-21-5-4-18(16)25-19(15)24-17/h2-5,10-12H,6-9H2,1H3,(H,24,25)
InChIKeyAMZAKGLBHNPPHZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 122446312) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID122446312
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1
InChIInChI=1S/C20H19N7O/c1-13(28)26-6-8-27(9-7-26)20-22-10-14(11-23-20)17-3-2-15-16-12-21-5-4-18(16)25-19(15)24-17/h2-5,10-12H,6-9H2,1H3,(H,24,25)
InChIKeyAMZAKGLBHNPPHZ-UHFFFAOYSA-N
XLogP2.24
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 122446312) is 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(-c3ccc4c(n3)[nH]c3ccncc34)cn2)CC1.
What is the InChIKey of 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is AMZAKGLBHNPPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-13(28)26-6-8-27(9-7-26)20-22-10-14(11-23-20)17-3-2-15-16-12-21-5-4-18(16)25-19(15)24-17/h2-5,10-12H,6-9H2,1H3,(H,24,25).
What are the key properties of 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 373.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).