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

C24H25FN8O2 — CID 5022015

IUPAC5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21
InChIInChI=1S/C24H25FN8O2/c1-35-11-10-33-18(34)12-16-19-17(13-26)23(29-21(27)20(19)22(28)30-24(16)33)32-8-6-31(7-9-32)15-4-2-14(25)3-5-15/h2-5H,6-12H2,1H3,(H2,27,29)(H2,28,30)
InChIKeyNRKLMOVSRUBTCV-UHFFFAOYSA-N
MW476.52 g/mol
LogP1.67
Rot. Bonds5

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

5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 5022015) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID5022015
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21
InChIInChI=1S/C24H25FN8O2/c1-35-11-10-33-18(34)12-16-19-17(13-26)23(29-21(27)20(19)22(28)30-24(16)33)32-8-6-31(7-9-32)15-4-2-14(25)3-5-15/h2-5H,6-12H2,1H3,(H2,27,29)(H2,28,30)
InChIKeyNRKLMOVSRUBTCV-UHFFFAOYSA-N
XLogP1.67
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 5022015) is 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is NRKLMOVSRUBTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-35-11-10-33-18(34)12-16-19-17(13-26)23(29-21(27)20(19)22(28)30-24(16)33)32-8-6-31(7-9-32)15-4-2-14(25)3-5-15/h2-5H,6-12H2,1H3,(H2,27,29)(H2,28,30).
What are the key properties of 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-8-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethyl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 5022015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).