5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride

C21H29Cl2FN6 — CID 121292792

IUPAC5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(F)c(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C21H27FN6.2ClH/c1-3-6-16-12-20(28-10-5-7-18(14-28)24-4-2)27-21(25-16)26-17-8-9-19(22)15(11-17)13-23;;/h8-9,11-12,18,24H,3-7,10,14H2,1-2H3,(H,25,26,27);2*1H
InChIKeyHLVHKQXHQZSOOK-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.61
Rot. Bonds7

About 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride

5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 121292792) has the molecular formula C21H29Cl2FN6 and a molecular weight of 455.41 g/mol. Its IUPAC name is 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
PubChem CID121292792
Molecular FormulaC21H29Cl2FN6
Molecular Weight455.41 g/mol
Exact Mass454.18
IUPAC Name5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(F)c(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C21H27FN6.2ClH/c1-3-6-16-12-20(28-10-5-7-18(14-28)24-4-2)27-21(25-16)26-17-8-9-19(22)15(11-17)13-23;;/h8-9,11-12,18,24H,3-7,10,14H2,1-2H3,(H,25,26,27);2*1H
InChIKeyHLVHKQXHQZSOOK-UHFFFAOYSA-N
XLogP4.61
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride with MolForge

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Related Compounds

2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321
4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121292883
5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
CID 121332244
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
N-[1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 121292682
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 121332102
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride (CID 121292792) is 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride is CCCc1cc(N2CCCC(NCC)C2)nc(Nc2ccc(F)c(C#N)c2)n1.Cl.Cl.
What is the InChIKey of 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is HLVHKQXHQZSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6.2ClH/c1-3-6-16-12-20(28-10-5-7-18(14-28)24-4-2)27-21(25-16)26-17-8-9-19(22)15(11-17)13-23;;/h8-9,11-12,18,24H,3-7,10,14H2,1-2H3,(H,25,26,27);2*1H.
What are the key properties of 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride?
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 455.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 121292792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).