5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C22H27N7O2 — CID 4791936

About 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 4791936) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

• Compound Name: 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
• PubChem CID: 4791936
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
• SMILES: C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CC1CCCO1
• InChI: InChI=1S/C22H27N7O2/c1-4-28(10-12(2)3)21-15(9-23)17-14-8-16(30)29(11-13-6-5-7-31-13)22(14)27-20(25)18(17)19(24)26-21/h13H,2,4-8,10-11H2,1,3H3,(H2,24,26)(H2,25,27)
• InChIKey: RGUYYQHPCXTZBA-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 134.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?

The IUPAC name of 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 4791936) is 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

What is the SMILES notation for 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?

The canonical SMILES for 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CC1CCCO1.

What is the InChIKey of 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?

The InChIKey is RGUYYQHPCXTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-28(10-12(2)3)21-15(9-23)17-14-8-16(30)29(11-13-6-5-7-31-13)22(14)27-20(25)18(17)19(24)26-21/h13H,2,4-8,10-11H2,1,3H3,(H2,24,26)(H2,25,27).

What are the key properties of 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?

5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diamino-8-[ethyl(2-methylprop-2-enyl)amino]-2-oxo-3-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 4791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).