2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C28H31FN8O3 — CID 67317088

About 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 67317088) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 67317088
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)CN(C(=O)C(C)N(C)C)CC2
• InChI: InChI=1S/C28H31FN8O3/c1-15(36(2)3)27(39)37-11-9-16-13-22(40-4)21(12-17(16)14-37)33-28-34-25-18(8-10-31-25)26(35-28)32-20-7-5-6-19(29)23(20)24(30)38/h5-8,10,12-13,15H,9,11,14H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35)
• InChIKey: OJXOFAPDZOEUGX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 67317088) is 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

The canonical SMILES for 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)CN(C(=O)C(C)N(C)C)CC2.

What is the InChIKey of 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is OJXOFAPDZOEUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-15(36(2)3)27(39)37-11-9-16-13-22(40-4)21(12-17(16)14-37)33-28-34-25-18(8-10-31-25)26(35-28)32-20-7-5-6-19(29)23(20)24(30)38/h5-8,10,12-13,15H,9,11,14H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35).

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

2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 546.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-(dimethylamino)propanoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 67317088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).