1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile

C23H32N10O2S2 — CID 146644960

About 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile

1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile (PubChem CID 146644960) has the molecular formula C23H32N10O2S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile
• PubChem CID: 146644960
• Molecular Formula: C23H32N10O2S2
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.22
• IUPAC Name: 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile
• SMILES: CCC1CC(N(C)c2nc(Nc3cc(CO)[nH]n3)c3ncsc3n2)CC(CC)N1S(=O)N1CC(C#N)C1
• InChI: InChI=1S/C23H32N10O2S2/c1-4-16-7-18(8-17(5-2)33(16)37(35)32-10-14(9-24)11-32)31(3)23-27-21(20-22(28-23)36-13-25-20)26-19-6-15(12-34)29-30-19/h6,13-14,16-18,34H,4-5,7-8,10-12H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: PFTIWABYDNJDNS-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 150.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile?

The IUPAC name of 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile (CID 146644960) is 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile.

What is the SMILES notation for 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile?

The canonical SMILES for 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile is CCC1CC(N(C)c2nc(Nc3cc(CO)[nH]n3)c3ncsc3n2)CC(CC)N1S(=O)N1CC(C#N)C1.

What is the InChIKey of 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile?

The InChIKey is PFTIWABYDNJDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O2S2/c1-4-16-7-18(8-17(5-2)33(16)37(35)32-10-14(9-24)11-32)31(3)23-27-21(20-22(28-23)36-13-25-20)26-19-6-15(12-34)29-30-19/h6,13-14,16-18,34H,4-5,7-8,10-12H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile?

1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile has a molecular weight of 544.71 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-methylamino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile is sourced from PubChem (CID 146644960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).