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

C22H21N7O2 — CID 4963311

IUPAC5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1
InChIInChI=1S/C22H21N7O2/c1-12-2-4-13(5-3-12)29-16(30)10-14-17-15(11-23)21(28-6-8-31-9-7-28)26-19(24)18(17)20(25)27-22(14)29/h2-5H,6-10H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyDDTGZIGDPGYDJC-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.03
Rot. Bonds2

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

5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4963311) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID4963311
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1
InChIInChI=1S/C22H21N7O2/c1-12-2-4-13(5-3-12)29-16(30)10-14-17-15(11-23)21(28-6-8-31-9-7-28)26-19(24)18(17)20(25)27-22(14)29/h2-5H,6-10H2,1H3,(H2,24,26)(H2,25,27)
InChIKeyDDTGZIGDPGYDJC-UHFFFAOYSA-N
XLogP2.03
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.03
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-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4963311) is 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is Cc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1.
What is the InChIKey of 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is DDTGZIGDPGYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-12-2-4-13(5-3-12)29-16(30)10-14-17-15(11-23)21(28-6-8-31-9-7-28)26-19(24)18(17)20(25)27-22(14)29/h2-5H,6-10H2,1H3,(H2,24,26)(H2,25,27).
What are the key properties of 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 415.46 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-(4-methylphenyl)-8-morpholin-4-yl-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4963311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).