2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide

C26H29ClN6O2S — CID 90770697

About 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide (PubChem CID 90770697) has the molecular formula C26H29ClN6O2S and a molecular weight of 525.08 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide
• PubChem CID: 90770697
• Molecular Formula: C26H29ClN6O2S
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(=O)NCc5ccco5)cc4s3)n2)CC1
• InChI: InChI=1S/C26H29ClN6O2S/c1-32-9-11-33(12-10-32)8-3-7-28-26-30-17-21(27)24(31-26)23-14-18-5-6-19(15-22(18)36-23)25(34)29-16-20-4-2-13-35-20/h2,4-6,13-15,17H,3,7-12,16H2,1H3,(H,29,34)(H,28,30,31)
• InChIKey: DLSLUTURRRFRNR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 86.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide?

The IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide (CID 90770697) is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide.

What is the SMILES notation for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide?

The canonical SMILES for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(=O)NCc5ccco5)cc4s3)n2)CC1.

What is the InChIKey of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide?

The InChIKey is DLSLUTURRRFRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2S/c1-32-9-11-33(12-10-32)8-3-7-28-26-30-17-21(27)24(31-26)23-14-18-5-6-19(15-22(18)36-23)25(34)29-16-20-4-2-13-35-20/h2,4-6,13-15,17H,3,7-12,16H2,1H3,(H,29,34)(H,28,30,31).

What are the key properties of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide?

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide has a molecular weight of 525.08 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 90770697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).