4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C27H32FN5O4S — CID 67390378

About 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67390378) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 67390378
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3OC3CC4OCOC4C3)c12
• InChI: InChI=1S/C27H32FN5O4S/c1-16-23-25(30-14-31-27(23)38-24(16)26(34)29-7-4-10-33-8-2-3-9-33)32-19-6-5-17(28)11-20(19)37-18-12-21-22(13-18)36-15-35-21/h5-6,11,14,18,21-22H,2-4,7-10,12-13,15H2,1H3,(H,29,34)(H,30,31,32)
• InChIKey: UJZHHIUHXNQOJM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 67390378) is 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3OC3CC4OCOC4C3)c12.

What is the InChIKey of 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is UJZHHIUHXNQOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-16-23-25(30-14-31-27(23)38-24(16)26(34)29-7-4-10-33-8-2-3-9-33)32-19-6-5-17(28)11-20(19)37-18-12-21-22(13-18)36-15-35-21/h5-6,11,14,18,21-22H,2-4,7-10,12-13,15H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67390378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).