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

C21H18N6 — CID 112896849

IUPAC4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H18N6/c22-13-15-5-7-17(8-6-15)26-20-10-12-24-21(27-20)23-11-9-16-14-25-19-4-2-1-3-18(16)19/h1-8,10,12,14,25H,9,11H2,(H2,23,24,26,27)
InChIKeyQTTBNGCYFIBZNQ-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.23
Rot. Bonds6

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

4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112896849) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112896849
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(NCCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H18N6/c22-13-15-5-7-17(8-6-15)26-20-10-12-24-21(27-20)23-11-9-16-14-25-19-4-2-1-3-18(16)19/h1-8,10,12,14,25H,9,11H2,(H2,23,24,26,27)
InChIKeyQTTBNGCYFIBZNQ-UHFFFAOYSA-N
XLogP4.23
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-butyl-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112883035
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112896684
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893147
2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896754
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895017
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112894903
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893305
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886032
2-N-(2,6-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896703
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112896693
2-N-(3-fluorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896748
5-N-(4-chlorophenyl)-3-N-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112955870

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112896849) is 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ccnc(NCCc3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QTTBNGCYFIBZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c22-13-15-5-7-17(8-6-15)26-20-10-12-24-21(27-20)23-11-9-16-14-25-19-4-2-1-3-18(16)19/h1-8,10,12,14,25H,9,11H2,(H2,23,24,26,27).
What are the key properties of 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 354.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112896849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).