[2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone

C51H47FN12O2 — CID 155310778

About [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone

[2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone (PubChem CID 155310778) has the molecular formula C51H47FN12O2 and a molecular weight of 879.02 g/mol. Its IUPAC name is [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone
• PubChem CID: 155310778
• Molecular Formula: C51H47FN12O2
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.39
• IUPAC Name: [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone
• SMILES: C#Cc1ccc(-c2c(C3=CC[C@H](C(=O)N4CCCC4Cc4nc(C)ccc4-c4c(-c5ccc(Oc6nccc(C)n6)c(F)c5)c5c(N)ncnc5n4C)CC3)c3cncnc3n2C)c(C)n1
• InChI: InChI=1S/C51H47FN12O2/c1-7-34-16-18-36(30(4)61-34)45-42(38-25-54-26-57-48(38)62(45)5)31-11-13-32(14-12-31)50(65)64-22-8-9-35(64)24-40-37(17-10-28(2)59-40)46-43(44-47(53)56-27-58-49(44)63(46)6)33-15-19-41(39(52)23-33)66-51-55-21-20-29(3)60-51/h1,10-11,15-21,23,25-27,32,35H,8-9,12-14,22,24H2,2-6H3,(H2,53,56,58)/t32-,35?/m0/s1
• InChIKey: BFWKWCCUQWTIPZ-GYXLRUHFSA-N
• XLogP: 8.67
• TPSA: 168.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone?

The IUPAC name of [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone (CID 155310778) is [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone?

The canonical SMILES for [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone is C#Cc1ccc(-c2c(C3=CC[C@H](C(=O)N4CCCC4Cc4nc(C)ccc4-c4c(-c5ccc(Oc6nccc(C)n6)c(F)c5)c5c(N)ncnc5n4C)CC3)c3cncnc3n2C)c(C)n1.

What is the InChIKey of [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone?

The InChIKey is BFWKWCCUQWTIPZ-GYXLRUHFSA-N. The full InChI is InChI=1S/C51H47FN12O2/c1-7-34-16-18-36(30(4)61-34)45-42(38-25-54-26-57-48(38)62(45)5)31-11-13-32(14-12-31)50(65)64-22-8-9-35(64)24-40-37(17-10-28(2)59-40)46-43(44-47(53)56-27-58-49(44)63(46)6)33-15-19-41(39(52)23-33)66-51-55-21-20-29(3)60-51/h1,10-11,15-21,23,25-27,32,35H,8-9,12-14,22,24H2,2-6H3,(H2,53,56,58)/t32-,35?/m0/s1.

What are the key properties of [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone?

[2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone has a molecular weight of 879.02 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-6-methyl-2-pyridinyl]methyl]pyrrolidin-1-yl]-[(1R)-4-[6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 155310778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).