3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane

C30H36Cl2N6O5S — CID 175360802

About 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane

3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane (PubChem CID 175360802) has the molecular formula C30H36Cl2N6O5S and a molecular weight of 663.63 g/mol. Its IUPAC name is 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
• PubChem CID: 175360802
• Molecular Formula: C30H36Cl2N6O5S
• Molecular Weight: 663.63 g/mol
• Exact Mass: 662.18
• IUPAC Name: 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane
• SMILES: CC.COc1cc(N2CCC(N3CCOCC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)O)c3ccccc23)n1
• InChI: InChI=1S/C28H30Cl2N6O5S.C2H6/c1-40-26-15-25(35-8-6-18(7-9-35)34-10-12-41-13-11-34)21(29)14-23(26)32-28-31-16-22(30)27(33-28)20-17-36(42(37,38)39)24-5-3-2-4-19(20)24;1-2/h2-5,14-18H,6-13H2,1H3,(H,31,32,33)(H,37,38,39);1-2H3
• InChIKey: PXNLGSVYCCJESJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane?

The IUPAC name of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane (CID 175360802) is 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane.

What is the SMILES notation for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane?

The canonical SMILES for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane is CC.COc1cc(N2CCC(N3CCOCC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)O)c3ccccc23)n1.

What is the InChIKey of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane?

The InChIKey is PXNLGSVYCCJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O5S.C2H6/c1-40-26-15-25(35-8-6-18(7-9-35)34-10-12-41-13-11-34)21(29)14-23(26)32-28-31-16-22(30)27(33-28)20-17-36(42(37,38)39)24-5-3-2-4-19(20)24;1-2/h2-5,14-18H,6-13H2,1H3,(H,31,32,33)(H,37,38,39);1-2H3.

What are the key properties of 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane?

3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane has a molecular weight of 663.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[5-chloro-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]indole-1-sulfonic acid;ethane is sourced from PubChem (CID 175360802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).