2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride

C24H30Cl3N5OS — CID 68908024

About 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride

2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride (PubChem CID 68908024) has the molecular formula C24H30Cl3N5OS and a molecular weight of 542.96 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
• PubChem CID: 68908024
• Molecular Formula: C24H30Cl3N5OS
• Molecular Weight: 542.96 g/mol
• Exact Mass: 541.12
• IUPAC Name: 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCCNC4)ncc3Cl)cc12
• InChI: InChI=1S/C24H28ClN5OS.2ClH/c25-19-14-28-24(27-11-3-5-15-4-2-10-26-13-15)30-22(19)21-12-18-17(6-1-7-20(18)32-21)23(31)29-16-8-9-16;;/h1,6-7,12,14-16,26H,2-5,8-11,13H2,(H,29,31)(H,27,28,30);2*1H
• InChIKey: XLNRXECJXKLPJO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?

The IUPAC name of 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride (CID 68908024) is 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride.

What is the SMILES notation for 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?

The canonical SMILES for 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCCNC4)ncc3Cl)cc12.

What is the InChIKey of 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?

The InChIKey is XLNRXECJXKLPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS.2ClH/c25-19-14-28-24(27-11-3-5-15-4-2-10-26-13-15)30-22(19)21-12-18-17(6-1-7-20(18)32-21)23(31)29-16-8-9-16;;/h1,6-7,12,14-16,26H,2-5,8-11,13H2,(H,29,31)(H,27,28,30);2*1H.

What are the key properties of 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride?

2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride has a molecular weight of 542.96 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride is sourced from PubChem (CID 68908024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).