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

C21H27N7O2 — CID 3317316

IUPAC5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21
InChIInChI=1S/C21H27N7O2/c1-5-10(2)28-15(29)6-13-16-14(7-22)20(27-8-11(3)30-12(4)9-27)25-18(23)17(16)19(24)26-21(13)28/h10-12H,5-6,8-9H2,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyWFIVIQGAUATJEL-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.97
Rot. Bonds3

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

5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 3317316) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID3317316
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21
InChIInChI=1S/C21H27N7O2/c1-5-10(2)28-15(29)6-13-16-14(7-22)20(27-8-11(3)30-12(4)9-27)25-18(23)17(16)19(24)26-21(13)28/h10-12H,5-6,8-9H2,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyWFIVIQGAUATJEL-UHFFFAOYSA-N
XLogP1.97
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 3317316) is 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is WFIVIQGAUATJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-5-10(2)28-15(29)6-13-16-14(7-22)20(27-8-11(3)30-12(4)9-27)25-18(23)17(16)19(24)26-21(13)28/h10-12H,5-6,8-9H2,1-4H3,(H2,23,25)(H2,24,26).
What are the key properties of 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-butan-2-yl-8-(2,6-dimethylmorpholin-4-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 3317316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).