[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone

C22H33N5O3S — CID 92608707

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)n2)CC1
InChIInChI=1S/C22H33N5O3S/c1-25-12-14-27(15-13-25)22-23-16-19(31(2,29)30)20(24-22)17-8-10-26(11-9-17)21(28)18-6-4-3-5-7-18/h3-4,16-18H,5-15H2,1-2H3/t18-/m1/s1
InChIKeyRZCAEICKXCQFQR-GOSISDBHSA-N
MW447.61 g/mol
LogP1.69
Rot. Bonds4

About [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 92608707) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID92608707
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)n2)CC1
InChIInChI=1S/C22H33N5O3S/c1-25-12-14-27(15-13-25)22-23-16-19(31(2,29)30)20(24-22)17-8-10-26(11-9-17)21(28)18-6-4-3-5-7-18/h3-4,16-18H,5-15H2,1-2H3/t18-/m1/s1
InChIKeyRZCAEICKXCQFQR-GOSISDBHSA-N
XLogP1.69
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 92608707) is [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone is CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)n2)CC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is RZCAEICKXCQFQR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-25-12-14-27(15-13-25)22-23-16-19(31(2,29)30)20(24-22)17-8-10-26(11-9-17)21(28)18-6-4-3-5-7-18/h3-4,16-18H,5-15H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 447.61 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92608707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).