1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

C21H25N7OS — CID 122470545

About 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122470545) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470545
• Molecular Formula: C21H25N7OS
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1
• InChI: InChI=1S/C21H25N7OS/c1-2-18(29)27-11-14(12-27)9-22-20-19-17(7-8-30-19)25-21(26-20)24-15-10-23-28(13-15)16-5-3-4-6-16/h2,7-8,10,13-14,16H,1,3-6,9,11-12H2,(H2,22,24,25,26)
• InChIKey: PXHAPXIIEDVYBO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122470545) is 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2nc(Nc3cnn(C4CCCC4)c3)nc3ccsc23)C1.

What is the InChIKey of 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is PXHAPXIIEDVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-2-18(29)27-11-14(12-27)9-22-20-19-17(7-8-30-19)25-21(26-20)24-15-10-23-28(13-15)16-5-3-4-6-16/h2,7-8,10,13-14,16H,1,3-6,9,11-12H2,(H2,22,24,25,26).

What are the key properties of 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 423.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-[(1-cyclopentylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).