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

C22H30N8S — CID 146644882

IUPAC3-[2,6-diethyl-4-[[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)c3sccc3n2)CC(CC)N1CCC#N
InChIInChI=1S/C22H30N8S/c1-4-16-12-15(13-17(5-2)30(16)9-6-8-23)24-22-25-18-7-10-31-20(18)21(27-22)26-19-11-14(3)28-29-19/h7,10-11,15-17H,4-6,9,12-13H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyDQPZQRGDTAXSLZ-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.81
Rot. Bonds8

About 3-[2,6-diethyl-4-[[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-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 146644882) has the molecular formula C22H30N8S and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-[[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-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID146644882
Molecular FormulaC22H30N8S
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name3-[2,6-diethyl-4-[[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)c3sccc3n2)CC(CC)N1CCC#N
InChIInChI=1S/C22H30N8S/c1-4-16-12-15(13-17(5-2)30(16)9-6-8-23)24-22-25-18-7-10-31-20(18)21(27-22)26-19-11-14(3)28-29-19/h7,10-11,15-17H,4-6,9,12-13H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyDQPZQRGDTAXSLZ-UHFFFAOYSA-N
XLogP4.81
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2,6-diethyl-4-[[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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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-[[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-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (CID 146644882) is 3-[2,6-diethyl-4-[[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-[[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-[[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)c3sccc3n2)CC(CC)N1CCC#N.
What is the InChIKey of 3-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is DQPZQRGDTAXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8S/c1-4-16-12-15(13-17(5-2)30(16)9-6-8-23)24-22-25-18-7-10-31-20(18)21(27-22)26-19-11-14(3)28-29-19/h7,10-11,15-17H,4-6,9,12-13H2,1-3H3,(H3,24,25,26,27,28,29).
What are the key properties of 3-[2,6-diethyl-4-[[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-[[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 438.61 g/mol, XLogP of 4.81, 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-[[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 146644882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).