5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C19H25N7O — CID 3498923

IUPAC5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)N(C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C(C)(C)C
InChIInChI=1S/C19H25N7O/c1-9(2)25(6)17-11(8-20)13-10-7-12(27)26(19(3,4)5)18(10)24-16(22)14(13)15(21)23-17/h9H,7H2,1-6H3,(H2,21,23)(H2,22,24)
InChIKeyYWXAYNMTRLRORK-UHFFFAOYSA-N
MW367.46 g/mol
LogP2.20
Rot. Bonds2

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

5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 3498923) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID3498923
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)N(C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C(C)(C)C
InChIInChI=1S/C19H25N7O/c1-9(2)25(6)17-11(8-20)13-10-7-12(27)26(19(3,4)5)18(10)24-16(22)14(13)15(21)23-17/h9H,7H2,1-6H3,(H2,21,23)(H2,22,24)
InChIKeyYWXAYNMTRLRORK-UHFFFAOYSA-N
XLogP2.20
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 3498923) is 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CC(C)N(C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C(C)(C)C.
What is the InChIKey of 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is YWXAYNMTRLRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-9(2)25(6)17-11(8-20)13-10-7-12(27)26(19(3,4)5)18(10)24-16(22)14(13)15(21)23-17/h9H,7H2,1-6H3,(H2,21,23)(H2,22,24).
What are the key properties of 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 367.46 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-tert-butyl-8-[methyl(propan-2-yl)amino]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 3498923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).