3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile

C22H19N5O — CID 3235524

IUPAC3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C22H19N5O/c1-28-18-5-6-21-19(10-18)17(12-26-21)7-8-25-22-20(13-24-14-27-22)16-4-2-3-15(9-16)11-23/h2-6,9-10,12-14,26H,7-8H2,1H3,(H,24,25,27)
InChIKeyKHUILZNAQAMDOM-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.16
Rot. Bonds6

About 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile

3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile (PubChem CID 3235524) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile
PubChem CID3235524
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile
SMILESCOc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1
InChIInChI=1S/C22H19N5O/c1-28-18-5-6-21-19(10-18)17(12-26-21)7-8-25-22-20(13-24-14-27-22)16-4-2-3-15(9-16)11-23/h2-6,9-10,12-14,26H,7-8H2,1H3,(H,24,25,27)
InChIKeyKHUILZNAQAMDOM-UHFFFAOYSA-N
XLogP4.16
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile (CID 3235524) is 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile is COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1.
What is the InChIKey of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile?
The InChIKey is KHUILZNAQAMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-28-18-5-6-21-19(10-18)17(12-26-21)7-8-25-22-20(13-24-14-27-22)16-4-2-3-15(9-16)11-23/h2-6,9-10,12-14,26H,7-8H2,1H3,(H,24,25,27).
What are the key properties of 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile?
3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 3235524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).