7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C55H36ClF2N13O3 — CID 155310033

About 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155310033) has the molecular formula C55H36ClF2N13O3 and a molecular weight of 1000.43 g/mol. Its IUPAC name is 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155310033
• Molecular Formula: C55H36ClF2N13O3
• Molecular Weight: 1000.43 g/mol
• Exact Mass: 999.27
• IUPAC Name: 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cc(OC)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc7cnc(C#C)cc7c6)c(-c6ccc(Oc7nccc(C)n7)c(F)c6)c6c(N)ncnc65)n4)c(F)c3)c3c(Cl)ncnc3n2C)cn1
• InChI: InChI=1S/C55H36ClF2N13O3/c1-6-35-21-34-20-32(8-9-33(34)25-62-35)48-45(31-11-13-41(40(58)23-31)73-54-60-17-14-29(3)68-54)47-51(59)65-28-67-53(47)71(48)19-16-37-15-18-61-55(69-37)74-42-12-10-30(22-39(42)57)44-46-50(56)64-27-66-52(46)70(4)49(44)38-26-63-36(7-2)24-43(38)72-5/h1-2,8-15,17-18,20-28H,16,19H2,3-5H3,(H2,59,65,67)
• InChIKey: KNLGRXOUFAANMA-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 192.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.43
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155310033) is 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cc(OC)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc7cnc(C#C)cc7c6)c(-c6ccc(Oc7nccc(C)n7)c(F)c6)c6c(N)ncnc65)n4)c(F)c3)c3c(Cl)ncnc3n2C)cn1.

What is the InChIKey of 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KNLGRXOUFAANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36ClF2N13O3/c1-6-35-21-34-20-32(8-9-33(34)25-62-35)48-45(31-11-13-41(40(58)23-31)73-54-60-17-14-29(3)68-54)47-51(59)65-28-67-53(47)71(48)19-16-37-15-18-61-55(69-37)74-42-12-10-30(22-39(42)57)44-46-50(56)64-27-66-52(46)70(4)49(44)38-26-63-36(7-2)24-43(38)72-5/h1-2,8-15,17-18,20-28H,16,19H2,3-5H3,(H2,59,65,67).

What are the key properties of 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1000.43 g/mol, XLogP of 10.52, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[4-[4-chloro-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(3-ethynylisoquinolin-6-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155310033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).