2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C25H24F3N7O2 — CID 59441725

About 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 59441725) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 59441725
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cc(F)cc(F)c3C(N)=O)c3cc[nH]c3n1)CN(CCF)CC2
• InChI: InChI=1S/C25H24F3N7O2/c1-37-20-9-13-3-6-35(7-4-26)12-14(13)8-18(20)32-25-33-23-16(2-5-30-23)24(34-25)31-19-11-15(27)10-17(28)21(19)22(29)36/h2,5,8-11H,3-4,6-7,12H2,1H3,(H2,29,36)(H3,30,31,32,33,34)
• InChIKey: LVCYDKWHKXUTSY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 59441725) is 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc2c(cc1Nc1nc(Nc3cc(F)cc(F)c3C(N)=O)c3cc[nH]c3n1)CN(CCF)CC2.

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

The InChIKey is LVCYDKWHKXUTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-37-20-9-13-3-6-35(7-4-26)12-14(13)8-18(20)32-25-33-23-16(2-5-30-23)24(34-25)31-19-11-15(27)10-17(28)21(19)22(29)36/h2,5,8-11H,3-4,6-7,12H2,1H3,(H2,29,36)(H3,30,31,32,33,34).

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

2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 511.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-6-[[2-[[2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 59441725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).