2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile

C16H16N6O2S — CID 134225056

IUPAC2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1
InChIInChI=1S/C16H16N6O2S/c17-5-2-16(3-7-25(23,24)8-4-16)22-10-12(9-21-22)14-13-1-6-18-15(13)20-11-19-14/h1,6,9-11H,2-4,7-8H2,(H,18,19,20)
InChIKeyBEXQNJWHZUKTBV-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.64
Rot. Bonds3

About 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile

2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile (PubChem CID 134225056) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile
PubChem CID134225056
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1
InChIInChI=1S/C16H16N6O2S/c17-5-2-16(3-7-25(23,24)8-4-16)22-10-12(9-21-22)14-13-1-6-18-15(13)20-11-19-14/h1,6,9-11H,2-4,7-8H2,(H,18,19,20)
InChIKeyBEXQNJWHZUKTBV-UHFFFAOYSA-N
XLogP1.64
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile?
The IUPAC name of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile (CID 134225056) is 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile.
What is the SMILES notation for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile?
The canonical SMILES for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile?
The InChIKey is BEXQNJWHZUKTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c17-5-2-16(3-7-25(23,24)8-4-16)22-10-12(9-21-22)14-13-1-6-18-15(13)20-11-19-14/h1,6,9-11H,2-4,7-8H2,(H,18,19,20).
What are the key properties of 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile?
2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile has a molecular weight of 356.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]thian-4-yl]acetonitrile is sourced from PubChem (CID 134225056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).