3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile

C23H32N8S — CID 166773948

IUPAC3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3scc(C)c3n2)CC(CC)N1CCC#N
InChIInChI=1S/C23H32N8S/c1-5-17-11-16(12-18(6-2)31(17)9-7-8-24)25-23-27-20-14(3)13-32-21(20)22(28-23)26-19-10-15(4)29-30-19/h10,13,16-18H,5-7,9,11-12H2,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyYRXYONRHJCSMDQ-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.12
Rot. Bonds8

About 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile

3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 166773948) has the molecular formula C23H32N8S and a molecular weight of 452.63 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID166773948
Molecular FormulaC23H32N8S
Molecular Weight452.63 g/mol
Exact Mass452.25
IUPAC Name3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3scc(C)c3n2)CC(CC)N1CCC#N
InChIInChI=1S/C23H32N8S/c1-5-17-11-16(12-18(6-2)31(17)9-7-8-24)25-23-27-20-14(3)13-32-21(20)22(28-23)26-19-10-15(4)29-30-19/h10,13,16-18H,5-7,9,11-12H2,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyYRXYONRHJCSMDQ-UHFFFAOYSA-N
XLogP5.12
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile with MolForge

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Related Compounds

3-[3-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646011
3-[2,6-dimethyl-4-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146644889
3-[2,6-diethyl-4-[[7-(2-methoxyethoxy)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]propanenitrile
CID 146645723
3-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645971
3-[2,6-diethyl-4-[[3-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645979
3-[2,6-diethyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 146645967
3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645747
3-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644875
3-[6-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
CID 146645760
3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
CID 146644773
2-[[(1S,5R)-8-(2-cyanoethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 146646015
3-[(1S,5R)-3-[[4-hydrazinyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166773713

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (CID 166773948) is 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile is CCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3scc(C)c3n2)CC(CC)N1CCC#N.
What is the InChIKey of 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is YRXYONRHJCSMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8S/c1-5-17-11-16(12-18(6-2)31(17)9-7-8-24)25-23-27-20-14(3)13-32-21(20)22(28-23)26-19-10-15(4)29-30-19/h10,13,16-18H,5-7,9,11-12H2,1-4H3,(H3,25,26,27,28,29,30).
What are the key properties of 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?
3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 452.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diethyl-4-[[7-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 166773948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).