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

C25H27FN8O2 — CID 5108079

IUPAC5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21
InChIInChI=1S/C25H27FN8O2/c1-14(13-36-2)34-19(35)11-15-20-16(12-27)24(30-22(28)21(20)23(29)31-25(15)34)33-9-7-32(8-10-33)18-6-4-3-5-17(18)26/h3-6,14H,7-11,13H2,1-2H3,(H2,28,30)(H2,29,31)
InChIKeyPEQRYRSLNBKYPE-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.06
Rot. Bonds5

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

5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 5108079) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID5108079
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21
InChIInChI=1S/C25H27FN8O2/c1-14(13-36-2)34-19(35)11-15-20-16(12-27)24(30-22(28)21(20)23(29)31-25(15)34)33-9-7-32(8-10-33)18-6-4-3-5-17(18)26/h3-6,14H,7-11,13H2,1-2H3,(H2,28,30)(H2,29,31)
InChIKeyPEQRYRSLNBKYPE-UHFFFAOYSA-N
XLogP2.06
TPSA137.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 5108079) is 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is COCC(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccccc4F)CC3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is PEQRYRSLNBKYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-14(13-36-2)34-19(35)11-15-20-16(12-27)24(30-22(28)21(20)23(29)31-25(15)34)33-9-7-32(8-10-33)18-6-4-3-5-17(18)26/h3-6,14H,7-11,13H2,1-2H3,(H2,28,30)(H2,29,31).
What are the key properties of 5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-8-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 2.06, 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-(2-fluorophenyl)piperazin-1-yl]-3-(1-methoxypropan-2-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 5108079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).