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

C₂₂H₂₈N₈O₂S — CID 122470513

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

1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122470513) has the molecular formula C₂₂H₂₈N₈O₂S and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470513
• Molecular Formula: C₂₂H₂₈N₈O₂S
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.21
• IUPAC Name: 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCN4CCOCC4)c3)nc3ccsc23)C1
• InChI: InChI=1S/C22H28N8O2S/c1-2-19(31)29-5-3-16(14-29)24-21-20-18(4-12-33-20)26-22(27-21)25-17-13-23-30(15-17)7-6-28-8-10-32-11-9-28/h2,4,12-13,15-16H,1,3,5-11,14H2,(H2,24,25,26,27)/t16-/m1/s1
• InChIKey: KZHWQFOLMFYFNQ-MRXNPFEDSA-N
• XLogP: 2.16
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 122470513) is 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCN4CCOCC4)c3)nc3ccsc23)C1.

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

The InChIKey is KZHWQFOLMFYFNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-2-19(31)29-5-3-16(14-29)24-21-20-18(4-12-33-20)26-22(27-21)25-17-13-23-30(15-17)7-6-28-8-10-32-11-9-28/h2,4,12-13,15-16H,1,3,5-11,14H2,(H2,24,25,26,27)/t16-/m1/s1.

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

1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 468.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122470513 — identifiers, structure, computed properties (public domain)

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