2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C14H17ClN6S — CID 135374636

IUPAC2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1Cl
InChIInChI=1S/C14H17ClN6S/c1-5-22-12-10(15)6-17-13(19-12)18-11-7-21(20-9(11)2)14(3,4)8-16/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyIMPQBLNMFXFDQR-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 135374636) has the molecular formula C14H17ClN6S and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID135374636
Molecular FormulaC14H17ClN6S
Molecular Weight336.85 g/mol
Exact Mass336.09
IUPAC Name2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1Cl
InChIInChI=1S/C14H17ClN6S/c1-5-22-12-10(15)6-17-13(19-12)18-11-7-21(20-9(11)2)14(3,4)8-16/h6-7H,5H2,1-4H3,(H,17,18,19)
InChIKeyIMPQBLNMFXFDQR-UHFFFAOYSA-N
XLogP3.75
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 135374636) is 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is CCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1Cl.
What is the InChIKey of 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is IMPQBLNMFXFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6S/c1-5-22-12-10(15)6-17-13(19-12)18-11-7-21(20-9(11)2)14(3,4)8-16/h6-7H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 336.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 135374636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).