4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C17H24N8O3S — CID 170444476

IUPAC4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](CO)Nc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1C#N
InChIInChI=1S/C17H24N8O3S/c1-12(11-26)21-16-13(7-18)8-19-17(23-16)22-14-3-5-25(6-4-14)29(27,28)15-9-20-24(2)10-15/h8-10,12,14,26H,3-6,11H2,1-2H3,(H2,19,21,22,23)/t12-/m1/s1
InChIKeyXKVVETZTEOEISJ-GFCCVEGCSA-N
MW420.50 g/mol
LogP0.14
Rot. Bonds7

About 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 170444476) has the molecular formula C17H24N8O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID170444476
Molecular FormulaC17H24N8O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC Name4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](CO)Nc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1C#N
InChIInChI=1S/C17H24N8O3S/c1-12(11-26)21-16-13(7-18)8-19-17(23-16)22-14-3-5-25(6-4-14)29(27,28)15-9-20-24(2)10-15/h8-10,12,14,26H,3-6,11H2,1-2H3,(H2,19,21,22,23)/t12-/m1/s1
InChIKeyXKVVETZTEOEISJ-GFCCVEGCSA-N
XLogP0.14
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 170444476) is 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is C[C@H](CO)Nc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1C#N.
What is the InChIKey of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XKVVETZTEOEISJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N8O3S/c1-12(11-26)21-16-13(7-18)8-19-17(23-16)22-14-3-5-25(6-4-14)29(27,28)15-9-20-24(2)10-15/h8-10,12,14,26H,3-6,11H2,1-2H3,(H2,19,21,22,23)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 420.50 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170444476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).