2-(methylamino)-1-[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]ethanone

C27H32N8OS — CID 143790343

About 2-(methylamino)-1-[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]ethanone

2-(methylamino)-1-[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]ethanone (PubChem CID 143790343) has the molecular formula C27H32N8OS and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-(methylamino)-1-[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]ethanone.

Molecular Properties

• Compound Name: 2-(methylamino)-1-[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]ethanone
• PubChem CID: 143790343
• Molecular Formula: C27H32N8OS
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-(methylamino)-1-[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]ethanone
• SMILES: CNCC(=O)N1CCc2sc(-c3nc(Nc4cccc(N5CCN(C)CC5)c4)nc4[nH]ccc34)cc2C1
• InChI: InChI=1S/C27H32N8OS/c1-28-16-24(36)35-9-7-22-18(17-35)14-23(37-22)25-21-6-8-29-26(21)32-27(31-25)30-19-4-3-5-20(15-19)34-12-10-33(2)11-13-34/h3-6,8,14-15,28H,7,9-13,16-17H2,1-2H3,(H2,29,30,31,32)
• InChIKey: IRXIJFGHSBCFOU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[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]ethanone?

The IUPAC name of 2-(methylamino)-1-[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]ethanone (CID 143790343) is 2-(methylamino)-1-[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]ethanone.

What is the SMILES notation for 2-(methylamino)-1-[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]ethanone?

The canonical SMILES for 2-(methylamino)-1-[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]ethanone is CNCC(=O)N1CCc2sc(-c3nc(Nc4cccc(N5CCN(C)CC5)c4)nc4[nH]ccc34)cc2C1.

What is the InChIKey of 2-(methylamino)-1-[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]ethanone?

The InChIKey is IRXIJFGHSBCFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8OS/c1-28-16-24(36)35-9-7-22-18(17-35)14-23(37-22)25-21-6-8-29-26(21)32-27(31-25)30-19-4-3-5-20(15-19)34-12-10-33(2)11-13-34/h3-6,8,14-15,28H,7,9-13,16-17H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 2-(methylamino)-1-[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]ethanone?

2-(methylamino)-1-[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]ethanone has a molecular weight of 516.68 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-[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]ethanone is sourced from PubChem (CID 143790343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).