2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile

C21H27N7O3S — CID 171581906

IUPAC2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CC5(CCC5)C4)n3)CC2)cn1
InChIInChI=1S/C21H27N7O3S/c1-27-14-18(13-24-27)32(29,30)28-7-3-16(4-8-28)25-20-23-12-15(11-22)19(26-20)31-17-9-21(10-17)5-2-6-21/h12-14,16-17H,2-10H2,1H3,(H,23,25,26)
InChIKeyJJTOOCRKQWDIDD-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.06
Rot. Bonds6

About 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile

2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile (PubChem CID 171581906) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
PubChem CID171581906
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CC5(CCC5)C4)n3)CC2)cn1
InChIInChI=1S/C21H27N7O3S/c1-27-14-18(13-24-27)32(29,30)28-7-3-16(4-8-28)25-20-23-12-15(11-22)19(26-20)31-17-9-21(10-17)5-2-6-21/h12-14,16-17H,2-10H2,1H3,(H,23,25,26)
InChIKeyJJTOOCRKQWDIDD-UHFFFAOYSA-N
XLogP2.06
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 166233184
2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
CID 167090234
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 170444476
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[[1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 167090306
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300212
4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300355
4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300278
9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341136
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 164855040
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444852

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile (CID 171581906) is 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CC5(CCC5)C4)n3)CC2)cn1.
What is the InChIKey of 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile?
The InChIKey is JJTOOCRKQWDIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-27-14-18(13-24-27)32(29,30)28-7-3-16(4-8-28)25-20-23-12-15(11-22)19(26-20)31-17-9-21(10-17)5-2-6-21/h12-14,16-17H,2-10H2,1H3,(H,23,25,26).
What are the key properties of 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile?
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile has a molecular weight of 457.56 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile is sourced from PubChem (CID 171581906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).