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

C21H27N7O2 — CID 2998196

IUPAC5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
InChIInChI=1S/C21H27N7O2/c1-21(2,3)28-14(30)8-12-15-13(9-22)19(27-7-5-4-6-11(27)10-29)25-17(23)16(15)18(24)26-20(12)28/h11,29H,4-8,10H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyBUDWWCFXAAVIMG-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.70
Rot. Bonds2

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

5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 2998196) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID2998196
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
InChIInChI=1S/C21H27N7O2/c1-21(2,3)28-14(30)8-12-15-13(9-22)19(27-7-5-4-6-11(27)10-29)25-17(23)16(15)18(24)26-20(12)28/h11,29H,4-8,10H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyBUDWWCFXAAVIMG-UHFFFAOYSA-N
XLogP1.70
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 2998196) is 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-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-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21.
What is the InChIKey of 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is BUDWWCFXAAVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-21(2,3)28-14(30)8-12-15-13(9-22)19(27-7-5-4-6-11(27)10-29)25-17(23)16(15)18(24)26-20(12)28/h11,29H,4-8,10H2,1-3H3,(H2,23,25)(H2,24,26).
What are the key properties of 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-tert-butyl-8-[2-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 2998196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).