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

C21H27N7O2 — CID 25339470

IUPAC5,6-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
SMILESCC[C@H](C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@@H](C)O[C@@H](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)/t10-,11-,12+/m0/s1
InChIKeyWFIVIQGAUATJEL-SDDRHHMPSA-N
MW409.49 g/mol
LogP1.97
Rot. Bonds3

About 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

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 (PubChem CID 25339470) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID25339470
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name5,6-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
SMILESCC[C@H](C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@@H](C)O[C@@H](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)/t10-,11-,12+/m0/s1
InChIKeyWFIVIQGAUATJEL-SDDRHHMPSA-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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Related Compounds

5,6-diamino-3-[(2R)-butan-2-yl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
CID 8007820
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
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-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4009619
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
2-(2,6-dimethylmorpholin-4-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658562
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
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
8-(2,6-dimethylmorpholin-4-yl)-3,3,6-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 123139717
ethyl 3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
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
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7529008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3C[C@@H](C)O[C@@H](C)C3)c(C#N)c21.
What is the InChIKey of 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?
The InChIKey is WFIVIQGAUATJEL-SDDRHHMPSA-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)/t10-,11-,12+/m0/s1.
What are the key properties of 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?
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 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-[(2S)-butan-2-yl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 25339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).