1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile

C27H29N5 — CID 145041444

IUPAC1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile
SMILESCN1C=CC(c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)n2C)=C(C#N)C1
InChIInChI=1S/C27H29N5/c1-29-12-14-32(15-13-29)24-7-6-20-16-22(5-4-21(20)17-24)26-8-9-27(31(26)3)25-10-11-30(2)19-23(25)18-28/h4-11,16-17H,12-15,19H2,1-3H3
InChIKeyVXGYWGBGEJGSDY-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.33
Rot. Bonds3

About 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile

1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile (PubChem CID 145041444) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile
PubChem CID145041444
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile
SMILESCN1C=CC(c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)n2C)=C(C#N)C1
InChIInChI=1S/C27H29N5/c1-29-12-14-32(15-13-29)24-7-6-20-16-22(5-4-21(20)17-24)26-8-9-27(31(26)3)25-10-11-30(2)19-23(25)18-28/h4-11,16-17H,12-15,19H2,1-3H3
InChIKeyVXGYWGBGEJGSDY-UHFFFAOYSA-N
XLogP4.33
TPSA38.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile?
The IUPAC name of 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile (CID 145041444) is 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile.
What is the SMILES notation for 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile?
The canonical SMILES for 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile is CN1C=CC(c2ccc(-c3ccc4cc(N5CCN(C)CC5)ccc4c3)n2C)=C(C#N)C1.
What is the InChIKey of 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile?
The InChIKey is VXGYWGBGEJGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-29-12-14-32(15-13-29)24-7-6-20-16-22(5-4-21(20)17-24)26-8-9-27(31(26)3)25-10-11-30(2)19-23(25)18-28/h4-11,16-17H,12-15,19H2,1-3H3.
What are the key properties of 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile?
1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-2H-pyridine-3-carbonitrile is sourced from PubChem (CID 145041444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).