7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C29H27N5O4S — CID 135275912

About 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 135275912) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 135275912
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: O=Cc1cc2cnc(Nc3cccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H27N5O4S/c35-16-22-13-19-15-30-29(32-28(19)34(22)21-6-1-2-7-21)31-20-5-3-4-18(12-20)23-17-39-27-24(36)14-25(38-26(23)27)33-8-10-37-11-9-33/h3-5,12-17,21H,1-2,6-11H2,(H,30,31,32)
• InChIKey: VRFZTIVVAQGBSC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 135275912) is 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is O=Cc1cc2cnc(Nc3cccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is VRFZTIVVAQGBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c35-16-22-13-19-15-30-29(32-28(19)34(22)21-6-1-2-7-21)31-20-5-3-4-18(12-20)23-17-39-27-24(36)14-25(38-26(23)27)33-8-10-37-11-9-33/h3-5,12-17,21H,1-2,6-11H2,(H,30,31,32).

What are the key properties of 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 541.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 135275912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).