3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C20H19N7S — CID 57477857

IUPAC3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCC(C)Sc1cncc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C20H19N7S/c1-13(2)28-16-7-14(8-22-10-16)18(3-5-21)27-11-15(9-26-27)19-17-4-6-23-20(17)25-12-24-19/h4,6-13,18H,3H2,1-2H3,(H,23,24,25)
InChIKeyKTXHYLGUVWAFRU-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.22
Rot. Bonds6

About 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 57477857) has the molecular formula C20H19N7S and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID57477857
Molecular FormulaC20H19N7S
Molecular Weight389.49 g/mol
Exact Mass389.14
IUPAC Name3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCC(C)Sc1cncc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C20H19N7S/c1-13(2)28-16-7-14(8-22-10-16)18(3-5-21)27-11-15(9-26-27)19-17-4-6-23-20(17)25-12-24-19/h4,6-13,18H,3H2,1-2H3,(H,23,24,25)
InChIKeyKTXHYLGUVWAFRU-UHFFFAOYSA-N
XLogP4.22
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 57477857) is 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CC(C)Sc1cncc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1.
What is the InChIKey of 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is KTXHYLGUVWAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7S/c1-13(2)28-16-7-14(8-22-10-16)18(3-5-21)27-11-15(9-26-27)19-17-4-6-23-20(17)25-12-24-19/h4,6-13,18H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 389.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 57477857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).