[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone

C30H30N8OS — CID 25261540

About [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone

[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone (PubChem CID 25261540) has the molecular formula C30H30N8OS and a molecular weight of 550.69 g/mol. Its IUPAC name is [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone
• PubChem CID: 25261540
• Molecular Formula: C30H30N8OS
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.23
• IUPAC Name: [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone
• SMILES: CN1CCN(c2cccc(Nc3nc(-c4cc5c(s4)CCN(C(=O)c4cccnc4)C5)c4cc[nH]c4n3)c2)CC1
• InChI: InChI=1S/C30H30N8OS/c1-36-12-14-37(15-13-36)23-6-2-5-22(17-23)33-30-34-27(24-7-10-32-28(24)35-30)26-16-21-19-38(11-8-25(21)40-26)29(39)20-4-3-9-31-18-20/h2-7,9-10,16-18H,8,11-15,19H2,1H3,(H2,32,33,34,35)
• InChIKey: JRNCOCMMFBZBTB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone?

The IUPAC name of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone (CID 25261540) is [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone is CN1CCN(c2cccc(Nc3nc(-c4cc5c(s4)CCN(C(=O)c4cccnc4)C5)c4cc[nH]c4n3)c2)CC1.

What is the InChIKey of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone?

The InChIKey is JRNCOCMMFBZBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8OS/c1-36-12-14-37(15-13-36)23-6-2-5-22(17-23)33-30-34-27(24-7-10-32-28(24)35-30)26-16-21-19-38(11-8-25(21)40-26)29(39)20-4-3-9-31-18-20/h2-7,9-10,16-18H,8,11-15,19H2,1H3,(H2,32,33,34,35).

What are the key properties of [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone?

[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone has a molecular weight of 550.69 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 25261540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).