2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile

C20H22N6 — CID 144872359

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile
SMILESCC1CC(Nc2nc(NCCc3c[nH]c4ccccc34)ncc2C#N)C1
InChIInChI=1S/C20H22N6/c1-13-8-16(9-13)25-19-15(10-21)12-24-20(26-19)22-7-6-14-11-23-18-5-3-2-4-17(14)18/h2-5,11-13,16,23H,6-9H2,1H3,(H2,22,24,25,26)
InChIKeyQUFNCOPMHVXESR-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile

2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile (PubChem CID 144872359) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile
PubChem CID144872359
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile
SMILESCC1CC(Nc2nc(NCCc3c[nH]c4ccccc34)ncc2C#N)C1
InChIInChI=1S/C20H22N6/c1-13-8-16(9-13)25-19-15(10-21)12-24-20(26-19)22-7-6-14-11-23-18-5-3-2-4-17(14)18/h2-5,11-13,16,23H,6-9H2,1H3,(H2,22,24,25,26)
InChIKeyQUFNCOPMHVXESR-UHFFFAOYSA-N
XLogP3.69
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182889
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118182856
N-cyclopropyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-5-carboxamide
CID 109247309
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 94674630
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 160623895
2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 109247506
2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112922493
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118182860
4-[[2-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112896849
N-cyclopropyl-2-[2-(1H-indol-3-yl)ethylamino]pyrimidine-4-carboxamide
CID 109295766
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
N-[2-(1H-indol-3-yl)ethyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883844

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile (CID 144872359) is 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile is CC1CC(Nc2nc(NCCc3c[nH]c4ccccc34)ncc2C#N)C1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is QUFNCOPMHVXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-13-8-16(9-13)25-19-15(10-21)12-24-20(26-19)22-7-6-14-11-23-18-5-3-2-4-17(14)18/h2-5,11-13,16,23H,6-9H2,1H3,(H2,22,24,25,26).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile?
2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 346.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-4-[(3-methylcyclobutyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 144872359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).