N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C₂₅H₂₉N₇O₂S — CID 155554180

About N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 155554180) has the molecular formula C₂₅H₂₉N₇O₂S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 155554180
• Molecular Formula: C₂₅H₂₉N₇O₂S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
• InChI: InChI=1S/C25H29N7O2S/c1-16(33)30(2)17-6-7-31(14-17)15-18-12-22-23(35-18)25(32-8-10-34-11-9-32)28-24(27-22)19-4-3-5-21-20(19)13-26-29-21/h3-5,12-13,17H,6-11,14-15H2,1-2H3,(H,26,29)
• InChIKey: XHGCCQVPDOWTLY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 155554180) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.

What is the InChIKey of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is XHGCCQVPDOWTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-16(33)30(2)17-6-7-31(14-17)15-18-12-22-23(35-18)25(32-8-10-34-11-9-32)28-24(27-22)19-4-3-5-21-20(19)13-26-29-21/h3-5,12-13,17H,6-11,14-15H2,1-2H3,(H,26,29).

What are the key properties of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 491.62 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 155554180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155554180 — identifiers, structure, computed properties (public domain)

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