[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone

C18H22N6OS — CID 56882894

IUPAC[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(NC2CCCN(C(=O)c3cccs3)C2)c2cnn(C)c2n1
InChIInChI=1S/C18H22N6OS/c1-3-15-21-16(13-10-19-23(2)17(13)22-15)20-12-6-4-8-24(11-12)18(25)14-7-5-9-26-14/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H,20,21,22)
InChIKeyHMAPKKONYBCWLB-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.70
Rot. Bonds4

About [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone

[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 56882894) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID56882894
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(NC2CCCN(C(=O)c3cccs3)C2)c2cnn(C)c2n1
InChIInChI=1S/C18H22N6OS/c1-3-15-21-16(13-10-19-23(2)17(13)22-15)20-12-6-4-8-24(11-12)18(25)14-7-5-9-26-14/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H,20,21,22)
InChIKeyHMAPKKONYBCWLB-UHFFFAOYSA-N
XLogP2.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone (CID 56882894) is [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone is CCc1nc(NC2CCCN(C(=O)c3cccs3)C2)c2cnn(C)c2n1.
What is the InChIKey of [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HMAPKKONYBCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-3-15-21-16(13-10-19-23(2)17(13)22-15)20-12-6-4-8-24(11-12)18(25)14-7-5-9-26-14/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H,20,21,22).
What are the key properties of [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone?
[3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 370.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 56882894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).