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

C20H24N8O2 — CID 4009619

IUPAC5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C=O)CC3)c(C#N)c21
InChIInChI=1S/C20H24N8O2/c1-2-3-4-28-14(30)9-12-15-13(10-21)19(27-7-5-26(11-29)6-8-27)24-17(22)16(15)18(23)25-20(12)28/h11H,2-9H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyVUDXQIQCEJSEEQ-UHFFFAOYSA-N
MW408.47 g/mol
LogP0.63
Rot. Bonds5

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

5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4009619) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4009619
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C=O)CC3)c(C#N)c21
InChIInChI=1S/C20H24N8O2/c1-2-3-4-28-14(30)9-12-15-13(10-21)19(27-7-5-26(11-29)6-8-27)24-17(22)16(15)18(23)25-20(12)28/h11H,2-9H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyVUDXQIQCEJSEEQ-UHFFFAOYSA-N
XLogP0.63
TPSA145.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4542822
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
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
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
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
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-(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
4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58291012
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497574
4-amino-2-butoxy-7-[5-(4-tert-butylpiperazin-1-yl)pentyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290981
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4009619) is 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C=O)CC3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is VUDXQIQCEJSEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-2-3-4-28-14(30)9-12-15-13(10-21)19(27-7-5-26(11-29)6-8-27)24-17(22)16(15)18(23)25-20(12)28/h11H,2-9H2,1H3,(H2,22,24)(H2,23,25).
What are the key properties of 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4009619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).