methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate

C23H25FN6O4S — CID 162672608

About methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162672608) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
• PubChem CID: 162672608
• Molecular Formula: C23H25FN6O4S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1F
• InChI: InChI=1S/C23H25FN6O4S/c1-29(2)12-19(31)30-7-5-13-9-18(33-3)16(10-17(13)30)27-23-25-11-14(24)21(28-23)26-15-6-8-35-20(15)22(32)34-4/h6,8-11H,5,7,12H2,1-4H3,(H2,25,26,27,28)
• InChIKey: DGOGRUKQSGOTOH-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162672608) is methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1F.

What is the InChIKey of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The InChIKey is DGOGRUKQSGOTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-29(2)12-19(31)30-7-5-13-9-18(33-3)16(10-17(13)30)27-23-25-11-14(24)21(28-23)26-15-6-8-35-20(15)22(32)34-4/h6,8-11H,5,7,12H2,1-4H3,(H2,25,26,27,28).

What are the key properties of methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?

methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162672608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).