2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C25H25FN7O3+ — CID 123348985

About 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123348985) has the molecular formula C25H25FN7O3+ and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• PubChem CID: 123348985
• Molecular Formula: C25H25FN7O3+
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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)NC(=O)CC2(C)C
• InChI: InChI=1S/C25H24FN7O3/c1-25(2)11-19(34)29-16-10-17(18(36-3)9-13(16)25)31-24-32-22-12(7-8-28-22)23(33-24)30-15-6-4-5-14(26)20(15)21(27)35/h4-10H,11H2,1-3H3,(H2,27,35)(H,29,34)(H3,28,30,31,32,33)/p+1
• InChIKey: LWTITLWPAJKXIV-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 148.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123348985) is 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-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)NC(=O)CC2(C)C.

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

The InChIKey is LWTITLWPAJKXIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24FN7O3/c1-25(2)11-19(34)29-16-10-17(18(36-3)9-13(16)25)31-24-32-22-12(7-8-28-22)23(33-24)30-15-6-4-5-14(26)20(15)21(27)35/h4-10H,11H2,1-3H3,(H2,27,35)(H,29,34)(H3,28,30,31,32,33)/p+1.

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

2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 490.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).