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

C19H23N9S2 — CID 146645035

About 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile

1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile (PubChem CID 146645035) has the molecular formula C19H23N9S2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile
• PubChem CID: 146645035
• Molecular Formula: C19H23N9S2
• Molecular Weight: 441.59 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile
• SMILES: Cc1cc(Nc2nc(NC3CCN(SN4CC(C#N)C4)CC3)nc3sccc23)n[nH]1
• InChI: InChI=1S/C19H23N9S2/c1-12-8-16(26-25-12)22-17-15-4-7-29-18(15)24-19(23-17)21-14-2-5-27(6-3-14)30-28-10-13(9-20)11-28/h4,7-8,13-14H,2-3,5-6,10-11H2,1H3,(H3,21,22,23,24,25,26)
• InChIKey: MYTSCDULMUHDLD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 108.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

The IUPAC name of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile (CID 146645035) is 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile.

What is the SMILES notation for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

The canonical SMILES for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile is Cc1cc(Nc2nc(NC3CCN(SN4CC(C#N)C4)CC3)nc3sccc23)n[nH]1.

What is the InChIKey of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

The InChIKey is MYTSCDULMUHDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9S2/c1-12-8-16(26-25-12)22-17-15-4-7-29-18(15)24-19(23-17)21-14-2-5-27(6-3-14)30-28-10-13(9-20)11-28/h4,7-8,13-14H,2-3,5-6,10-11H2,1H3,(H3,21,22,23,24,25,26).

What are the key properties of 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile has a molecular weight of 441.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile is sourced from PubChem (CID 146645035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).