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

C22H32N8OS — CID 146645001

IUPAC1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(CC)N1C(=O)CNC
InChIInChI=1S/C22H32N8OS/c1-5-15-10-14(11-16(6-2)30(15)19(31)12-23-4)24-22-26-20(17-7-8-32-21(17)27-22)25-18-9-13(3)28-29-18/h7-9,14-16,23H,5-6,10-12H2,1-4H3,(H3,24,25,26,27,28,29)
InChIKeyDZVKOEZZRIVQLQ-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.65
Rot. Bonds8

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

1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 146645001) has the molecular formula C22H32N8OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID146645001
Molecular FormulaC22H32N8OS
Molecular Weight456.62 g/mol
Exact Mass456.24
IUPAC Name1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(CC)N1C(=O)CNC
InChIInChI=1S/C22H32N8OS/c1-5-15-10-14(11-16(6-2)30(15)19(31)12-23-4)24-22-26-20(17-7-8-32-21(17)27-22)25-18-9-13(3)28-29-18/h7-9,14-16,23H,5-6,10-12H2,1-4H3,(H3,24,25,26,27,28,29)
InChIKeyDZVKOEZZRIVQLQ-UHFFFAOYSA-N
XLogP3.65
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone (CID 146645001) is 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone is CCC1CC(Nc2nc(Nc3cc(C)[nH]n3)c3ccsc3n2)CC(CC)N1C(=O)CNC.
What is the InChIKey of 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is DZVKOEZZRIVQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8OS/c1-5-15-10-14(11-16(6-2)30(15)19(31)12-23-4)24-22-26-20(17-7-8-32-21(17)27-22)25-18-9-13(3)28-29-18/h7-9,14-16,23H,5-6,10-12H2,1-4H3,(H3,24,25,26,27,28,29).
What are the key properties of 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone?
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 456.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 146645001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).