2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C30H34FN8O4+ — CID 123543569

About 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123543569) has the molecular formula C30H34FN8O4+ and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• PubChem CID: 123543569
• Molecular Formula: C30H34FN8O4+
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3[nH+]1)CN(C(=O)CCN1CCOCC1)CC2
• InChI: InChI=1S/C30H33FN8O4/c1-42-24-16-18-6-10-39(25(40)7-9-38-11-13-43-14-12-38)17-19(18)15-23(24)35-30-36-28-20(5-8-33-28)29(37-30)34-22-4-2-3-21(31)26(22)27(32)41/h2-5,8,15-16H,6-7,9-14,17H2,1H3,(H2,32,41)(H3,33,34,35,36,37)/p+1
• InChIKey: MACMLLSWFLIKHF-UHFFFAOYSA-O
• XLogP: 2.72
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The IUPAC name of 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123543569) is 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3[nH+]1)CN(C(=O)CCN1CCOCC1)CC2.

What is the InChIKey of 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The InChIKey is MACMLLSWFLIKHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33FN8O4/c1-42-24-16-18-6-10-39(25(40)7-9-38-11-13-43-14-12-38)17-19(18)15-23(24)35-30-36-28-20(5-8-33-28)29(37-30)34-22-4-2-3-21(31)26(22)27(32)41/h2-5,8,15-16H,6-7,9-14,17H2,1H3,(H2,32,41)(H3,33,34,35,36,37)/p+1.

What are the key properties of 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 589.65 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[[6-methoxy-2-(3-morpholin-4-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123543569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).