4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

C27H28N6O — CID 44573904

IUPAC4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C27H28N6O/c1-32-11-13-33(14-12-32)15-16-34-22-7-5-20(6-8-22)24-19-29-18-21(17-28)27(24)31-26-4-2-3-25-23(26)9-10-30-25/h2-10,18-19,30H,11-16H2,1H3,(H,29,31)
InChIKeyZPKBYERIJJCKAI-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.47
Rot. Bonds7

About 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile

4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 44573904) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID44573904
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C27H28N6O/c1-32-11-13-33(14-12-32)15-16-34-22-7-5-20(6-8-22)24-19-29-18-21(17-28)27(24)31-26-4-2-3-25-23(26)9-10-30-25/h2-10,18-19,30H,11-16H2,1H3,(H,29,31)
InChIKeyZPKBYERIJJCKAI-UHFFFAOYSA-N
XLogP4.47
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 44573904) is 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is CN1CCN(CCOc2ccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)cc2)CC1.
What is the InChIKey of 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is ZPKBYERIJJCKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-32-11-13-33(14-12-32)15-16-34-22-7-5-20(6-8-22)24-19-29-18-21(17-28)27(24)31-26-4-2-3-25-23(26)9-10-30-25/h2-10,18-19,30H,11-16H2,1H3,(H,29,31).
What are the key properties of 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-ylamino)-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 44573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).