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

C22H29N7O2 — CID 4517153

IUPAC5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21
InChIInChI=1S/C22H29N7O2/c1-11(2)5-6-29-16(30)7-14-17-15(8-23)21(28-9-12(3)31-13(4)10-28)26-19(24)18(17)20(25)27-22(14)29/h11-13H,5-7,9-10H2,1-4H3,(H2,24,26)(H2,25,27)
InChIKeyXTUVNUYVUCDLJQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.21
Rot. Bonds4

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

5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4517153) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4517153
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21
InChIInChI=1S/C22H29N7O2/c1-11(2)5-6-29-16(30)7-14-17-15(8-23)21(28-9-12(3)31-13(4)10-28)26-19(24)18(17)20(25)27-22(14)29/h11-13H,5-7,9-10H2,1-4H3,(H2,24,26)(H2,25,27)
InChIKeyXTUVNUYVUCDLJQ-UHFFFAOYSA-N
XLogP2.21
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-3-butyl-8-(4-formylpiperazin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4009619
8-(4-acetylpiperazin-1-yl)-5,6-diamino-3-methyl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4542822
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-[2-(cyclohexen-1-yl)ethyl]-8-[2-hydroxyethyl(methyl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
CID 4852794
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
8-(2,6-dimethylmorpholin-4-yl)-3,3,6-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 123139717
4-amino-2-(2-cyclopropylethoxy)-7-[2-(oxan-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497496
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-amine
CID 102987519
3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxamide
CID 103507650

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 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) is 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CC(C)CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CC(C)OC(C)C3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is XTUVNUYVUCDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-11(2)5-6-29-16(30)7-14-17-15(8-23)21(28-9-12(3)31-13(4)10-28)26-19(24)18(17)20(25)27-22(14)29/h11-13H,5-7,9-10H2,1-4H3,(H2,24,26)(H2,25,27).
What are the key properties of 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-8-(2,6-dimethylmorpholin-4-yl)-3-(3-methylbutyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4517153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).