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

C₁₉H₂₃N₇O₂S — CID 122470525

About 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122470525) has the molecular formula C₁₉H₂₃N₇O₂S and a molecular weight of 413.51 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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470525
• Molecular Formula: C₁₉H₂₃N₇O₂S
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.16
• IUPAC Name: 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)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(CCOC)c3)nc3ccsc23)C1
• InChI: InChI=1S/C19H23N7O2S/c1-3-16(27)25-6-4-13(11-25)21-18-17-15(5-9-29-17)23-19(24-18)22-14-10-20-26(12-14)7-8-28-2/h3,5,9-10,12-13H,1,4,6-8,11H2,2H3,(H2,21,22,23,24)/t13-/m1/s1
• InChIKey: UEQXDJPHLOJBOW-CYBMUJFWSA-N
• XLogP: 2.48
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	2.48
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 122470525) is 1-[(3R)-3-[[2-[[1-(2-methoxyethyl)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-methoxyethyl)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-methoxyethyl)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(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]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UEQXDJPHLOJBOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-3-16(27)25-6-4-13(11-25)21-18-17-15(5-9-29-17)23-19(24-18)22-14-10-20-26(12-14)7-8-28-2/h3,5,9-10,12-13H,1,4,6-8,11H2,2H3,(H2,21,22,23,24)/t13-/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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 413.51 g/mol, XLogP of 2.48, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122470525 — identifiers, structure, computed properties (public domain)

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