1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile

C24H29N9OS2 — CID 146644994

About 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile

1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile (PubChem CID 146644994) has the molecular formula C24H29N9OS2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile
• PubChem CID: 146644994
• Molecular Formula: C24H29N9OS2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile
• SMILES: Cc1cc(Nc2nc(N(C)C3CC4CCC5(S(=O)N6CC(C#N)C6)CC(C3)N45)nc3sccc23)n[nH]1
• InChI: InChI=1S/C24H29N9OS2/c1-14-7-20(30-29-14)26-21-19-4-6-35-22(19)28-23(27-21)31(2)17-8-16-3-5-24(10-18(9-17)33(16)24)36(34)32-12-15(11-25)13-32/h4,6-7,15-18H,3,5,8-10,12-13H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: OJNNPXQQSKIHKA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 117.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile (CID 146644994) is 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile is Cc1cc(Nc2nc(N(C)C3CC4CCC5(S(=O)N6CC(C#N)C6)CC(C3)N45)nc3sccc23)n[nH]1.

What is the InChIKey of 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile?

The InChIKey is OJNNPXQQSKIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9OS2/c1-14-7-20(30-29-14)26-21-19-4-6-35-22(19)28-23(27-21)31(2)17-8-16-3-5-24(10-18(9-17)33(16)24)36(34)32-12-15(11-25)13-32/h4,6-7,15-18H,3,5,8-10,12-13H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile?

1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile has a molecular weight of 523.69 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]sulfinyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146644994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).