5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile

C20H29ClN6O2S — CID 10026902

IUPAC5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C20H29ClN6O2S/c1-20(2,3)16-24-19-17(15-23-18(14-22)25-19)6-4-8-26-9-11-27(12-10-26)30(28,29)13-5-7-21/h15H,5,7-13,16H2,1-3H3,(H,23,24,25)
InChIKeyUEYQVOFQELMNBH-UHFFFAOYSA-N
MW453.01 g/mol
LogP1.73
Rot. Bonds7

About 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile

5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile (PubChem CID 10026902) has the molecular formula C20H29ClN6O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
PubChem CID10026902
Molecular FormulaC20H29ClN6O2S
Molecular Weight453.01 g/mol
Exact Mass452.18
IUPAC Name5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C20H29ClN6O2S/c1-20(2,3)16-24-19-17(15-23-18(14-22)25-19)6-4-8-26-9-11-27(12-10-26)30(28,29)13-5-7-21/h15H,5,7-13,16H2,1-3H3,(H,23,24,25)
InChIKeyUEYQVOFQELMNBH-UHFFFAOYSA-N
XLogP1.73
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile (CID 10026902) is 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile is CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
The InChIKey is UEYQVOFQELMNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O2S/c1-20(2,3)16-24-19-17(15-23-18(14-22)25-19)6-4-8-26-9-11-27(12-10-26)30(28,29)13-5-7-21/h15H,5,7-13,16H2,1-3H3,(H,23,24,25).
What are the key properties of 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile?
5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile has a molecular weight of 453.01 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 10026902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).