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2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

C22H20N6 — CID 112922493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H20N6/c1-15-12-21(27-19-8-4-2-6-16(19)13-23)28-22(26-15)24-11-10-17-14-25-20-9-5-3-7-18(17)20/h2-9,12,14,25H,10-11H2,1H3,(H2,24,26,27,28)
InChIKeyKVKNXPRZEHELBD-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.54
Rot. Bonds6

About 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112922493) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112922493
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccccc2C#N)nc(NCCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C22H20N6/c1-15-12-21(27-19-8-4-2-6-16(19)13-23)28-22(26-15)24-11-10-17-14-25-20-9-5-3-7-18(17)20/h2-9,12,14,25H,10-11H2,1H3,(H2,24,26,27,28)
InChIKeyKVKNXPRZEHELBD-UHFFFAOYSA-N
XLogP4.54
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112922493) is 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is Cc1cc(Nc2ccccc2C#N)nc(NCCc2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is KVKNXPRZEHELBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-15-12-21(27-19-8-4-2-6-16(19)13-23)28-22(26-15)24-11-10-17-14-25-20-9-5-3-7-18(17)20/h2-9,12,14,25H,10-11H2,1H3,(H2,24,26,27,28).
What are the key properties of 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112922493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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