3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde

C28H33ClN6O4S — CID 90133971

About 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde

3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde (PubChem CID 90133971) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde
• PubChem CID: 90133971
• Molecular Formula: C28H33ClN6O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.20
• IUPAC Name: 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CN(C=O)CCN1)CC(C)O2
• InChI: InChI=1S/C28H33ClN6O4S/c1-16(2)40(37,38)24-8-6-5-7-21(24)32-27-20(29)13-31-28(34-27)33-22-11-17(3)25(19-12-18(4)39-26(19)22)23-14-35(15-36)10-9-30-23/h5-8,11,13,15-16,18,23,30H,9-10,12,14H2,1-4H3,(H2,31,32,33,34)
• InChIKey: PKZAHJMBGPVUMQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde?

The IUPAC name of 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde (CID 90133971) is 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde.

What is the SMILES notation for 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde?

The canonical SMILES for 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CN(C=O)CCN1)CC(C)O2.

What is the InChIKey of 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde?

The InChIKey is PKZAHJMBGPVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-16(2)40(37,38)24-8-6-5-7-21(24)32-27-20(29)13-31-28(34-27)33-22-11-17(3)25(19-12-18(4)39-26(19)22)23-14-35(15-36)10-9-30-23/h5-8,11,13,15-16,18,23,30H,9-10,12,14H2,1-4H3,(H2,31,32,33,34).

What are the key properties of 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde?

3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde has a molecular weight of 585.13 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).