3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide

C25H28N8O4 — CID 44581221

About 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide (PubChem CID 44581221) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide
• PubChem CID: 44581221
• Molecular Formula: C25H28N8O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
• InChI: InChI=1S/C25H28N8O4/c1-32(2)13-20(34)33-9-4-5-14-11-19(36-3)17(12-18(14)33)29-25-30-23-15(6-8-27-23)24(31-25)28-16-7-10-37-21(16)22(26)35/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,26,35)(H3,27,28,29,30,31)
• InChIKey: ILSXVNQDNROHLJ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 154.64 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	504.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide (CID 44581221) is 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide.

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

The canonical SMILES for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide is COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2.

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

The InChIKey is ILSXVNQDNROHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-32(2)13-20(34)33-9-4-5-14-11-19(36-3)17(12-18(14)33)29-25-30-23-15(6-8-27-23)24(31-25)28-16-7-10-37-21(16)22(26)35/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,26,35)(H3,27,28,29,30,31).

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

3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]furan-2-carboxamide is sourced from PubChem (CID 44581221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).