4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide

C25H28N8O3S — CID 44581270

About 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide

4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide (PubChem CID 44581270) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
• PubChem CID: 44581270
• Molecular Formula: C25H28N8O3S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
• SMILES: CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
• InChI: InChI=1S/C25H28N8O3S/c1-26-24(35)16-12-37-13-18(16)28-23-15-5-7-27-22(15)30-25(31-23)29-17-10-19-14(9-20(17)36-4)6-8-33(19)21(34)11-32(2)3/h5,7,9-10,12-13H,6,8,11H2,1-4H3,(H,26,35)(H3,27,28,29,30,31)
• InChIKey: ZSGVMFHELQQOIX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The IUPAC name of 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide (CID 44581270) is 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide.

What is the SMILES notation for 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The canonical SMILES for 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide is CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12.

What is the InChIKey of 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The InChIKey is ZSGVMFHELQQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-26-24(35)16-12-37-13-18(16)28-23-15-5-7-27-22(15)30-25(31-23)29-17-10-19-14(9-20(17)36-4)6-8-33(19)21(34)11-32(2)3/h5,7,9-10,12-13H,6,8,11H2,1-4H3,(H,26,35)(H3,27,28,29,30,31).

What are the key properties of 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 44581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).