2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile

C15H17N7S — CID 135374424

IUPAC2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C#N
InChIInChI=1S/C15H17N7S/c1-5-23-13-11(6-16)7-18-14(20-13)19-12-8-22(21-10(12)2)15(3,4)9-17/h7-8H,5H2,1-4H3,(H,18,19,20)
InChIKeyYINAHIXSWNRWAA-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.97
Rot. Bonds5

About 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile

2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile (PubChem CID 135374424) has the molecular formula C15H17N7S and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile
PubChem CID135374424
Molecular FormulaC15H17N7S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile
SMILESCCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C#N
InChIInChI=1S/C15H17N7S/c1-5-23-13-11(6-16)7-18-14(20-13)19-12-8-22(21-10(12)2)15(3,4)9-17/h7-8H,5H2,1-4H3,(H,18,19,20)
InChIKeyYINAHIXSWNRWAA-UHFFFAOYSA-N
XLogP2.97
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile (CID 135374424) is 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile is CCSc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C#N.
What is the InChIKey of 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YINAHIXSWNRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7S/c1-5-23-13-11(6-16)7-18-14(20-13)19-12-8-22(21-10(12)2)15(3,4)9-17/h7-8H,5H2,1-4H3,(H,18,19,20).
What are the key properties of 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile?
2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 327.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135374424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).