1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone

C16H23N5O3S — CID 22282953

IUPAC1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H23N5O3S/c1-11-5-7-21(14(22)9-25(3,23)24)8-13(11)20(2)16-12-4-6-17-15(12)18-10-19-16/h4,6,10-11,13H,5,7-9H2,1-3H3,(H,17,18,19)
InChIKeyBUNOUGVLAYVGAE-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.68
Rot. Bonds4

About 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 22282953) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID22282953
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone
SMILESCC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H23N5O3S/c1-11-5-7-21(14(22)9-25(3,23)24)8-13(11)20(2)16-12-4-6-17-15(12)18-10-19-16/h4,6,10-11,13H,5,7-9H2,1-3H3,(H,17,18,19)
InChIKeyBUNOUGVLAYVGAE-UHFFFAOYSA-N
XLogP0.68
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone (CID 22282953) is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone is CC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is BUNOUGVLAYVGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-11-5-7-21(14(22)9-25(3,23)24)8-13(11)20(2)16-12-4-6-17-15(12)18-10-19-16/h4,6,10-11,13H,5,7-9H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone?
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 365.46 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 22282953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).