5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride

C24H36Cl2N6 — CID 121332244

IUPAC5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCC(NCC(C)(C)C)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C24H34N6.2ClH/c1-6-7-19-13-22(30-11-10-21(15-30)26-16-24(3,4)5)29-23(27-19)28-20-9-8-17(2)18(12-20)14-25;;/h8-9,12-13,21,26H,6-7,10-11,15-16H2,1-5H3,(H,27,28,29);2*1H
InChIKeySYNFXVJNSVVTOF-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.41
Rot. Bonds7

About 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride

5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride (PubChem CID 121332244) has the molecular formula C24H36Cl2N6 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
PubChem CID121332244
Molecular FormulaC24H36Cl2N6
Molecular Weight479.50 g/mol
Exact Mass478.24
IUPAC Name5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
SMILESCCCc1cc(N2CCC(NCC(C)(C)C)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.Cl
InChIInChI=1S/C24H34N6.2ClH/c1-6-7-19-13-22(30-11-10-21(15-30)26-16-24(3,4)5)29-23(27-19)28-20-9-8-17(2)18(12-20)14-25;;/h8-9,12-13,21,26H,6-7,10-11,15-16H2,1-5H3,(H,27,28,29);2*1H
InChIKeySYNFXVJNSVVTOF-UHFFFAOYSA-N
XLogP5.41
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride?
The IUPAC name of 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride (CID 121332244) is 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride?
The canonical SMILES for 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride is CCCc1cc(N2CCC(NCC(C)(C)C)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.Cl.
What is the InChIKey of 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride?
The InChIKey is SYNFXVJNSVVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6.2ClH/c1-6-7-19-13-22(30-11-10-21(15-30)26-16-24(3,4)5)29-23(27-19)28-20-9-8-17(2)18(12-20)14-25;;/h8-9,12-13,21,26H,6-7,10-11,15-16H2,1-5H3,(H,27,28,29);2*1H.
What are the key properties of 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride?
5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride has a molecular weight of 479.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride is sourced from PubChem (CID 121332244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).