1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H25N7O2S — CID 122470519

About 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122470519) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470519
• Molecular Formula: C20H25N7O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.18
• IUPAC Name: 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cnn(CCOC)c3)nc3ccsc23)C1
• InChI: InChI=1S/C20H25N7O2S/c1-3-17(28)26-7-4-5-14(12-26)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-27(13-15)8-9-29-2/h3,6,10-11,13-14H,1,4-5,7-9,12H2,2H3,(H2,22,23,24,25)/t14-/m1/s1
• InChIKey: BLVCVIHCLZZSKM-CQSZACIVSA-N
• XLogP: 2.87
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 122470519) is 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cnn(CCOC)c3)nc3ccsc23)C1.

What is the InChIKey of 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is BLVCVIHCLZZSKM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-3-17(28)26-7-4-5-14(12-26)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-27(13-15)8-9-29-2/h3,6,10-11,13-14H,1,4-5,7-9,12H2,2H3,(H2,22,23,24,25)/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 427.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).