8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C18H20N8O2 — CID 4542822

IUPAC8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1
InChIInChI=1S/C18H20N8O2/c1-9(27)25-3-5-26(6-4-25)18-11(8-19)13-10-7-12(28)24(2)17(10)22-15(20)14(13)16(21)23-18/h3-7H2,1-2H3,(H2,20,22)(H2,21,23)
InChIKeyIDTDLCQVMHCJIP-UHFFFAOYSA-N
MW380.41 g/mol
LogP-0.15
Rot. Bonds1

About 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4542822) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4542822
Molecular FormulaC18H20N8O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1
InChIInChI=1S/C18H20N8O2/c1-9(27)25-3-5-26(6-4-25)18-11(8-19)13-10-7-12(28)24(2)17(10)22-15(20)14(13)16(21)23-18/h3-7H2,1-2H3,(H2,20,22)(H2,21,23)
InChIKeyIDTDLCQVMHCJIP-UHFFFAOYSA-N
XLogP-0.15
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4009619
5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4517153
ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate
CID 51886928
1-[5,6-diamino-9-cyano-3-(furan-2-ylmethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-4-carboxamide
CID 4846009
5,6-diamino-3-[(2S)-butan-2-yl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 25339470
3-(1-adamantyl)-5,6-diamino-8-[(3R)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 32784756
3-(4-acetylpiperazin-1-yl)-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 4911068
6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170
4-(5-cyano-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 138491806
5,6-diamino-3-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4852794
3-amino-5-(4-methyl-3-oxopiperazin-1-yl)-1,2-thiazole-4-carbonitrile
CID 103382124
6-(4-acetylpiperazin-1-yl)-4-amino-2-ethoxypyridine-3-carbonitrile
CID 70924776

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4542822) is 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1.
What is the InChIKey of 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is IDTDLCQVMHCJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2/c1-9(27)25-3-5-26(6-4-25)18-11(8-19)13-10-7-12(28)24(2)17(10)22-15(20)14(13)16(21)23-18/h3-7H2,1-2H3,(H2,20,22)(H2,21,23).
What are the key properties of 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4542822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).