2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium

C63H65F3N17O4+ — CID 149459554

About 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium

2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium (PubChem CID 149459554) has the molecular formula C63H65F3N17O4+ and a molecular weight of 1181.32 g/mol. Its IUPAC name is 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium.

Molecular Properties

• Compound Name: 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium
• PubChem CID: 149459554
• Molecular Formula: C63H65F3N17O4+
• Molecular Weight: 1181.32 g/mol
• Exact Mass: 1180.54
• IUPAC Name: 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium
• SMILES: Cc1c(-c2ccc(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C[N+]#Cc2ccnc(NC(=O)c3ccc(-c4c(C)n([C@@H]5CCN(C(=O)/C=C/CN(C)C6CC6)C5)c5ncnc(N)c45)cc3)c2)C2CC2)C1
• InChI: InChI=1S/C63H64F3N17O4/c1-38-54(56-58(67)72-35-74-60(56)82(38)47-22-28-79(33-47)52(84)6-4-26-78(3)45-14-15-45)41-8-10-43(11-9-41)62(86)76-50-30-40(20-24-70-50)32-69-37-81(46-16-17-46)27-5-7-53(85)80-29-23-48(34-80)83-39(2)55(57-59(68)73-36-75-61(57)83)42-12-18-49(19-13-42)87-77-51-31-44(21-25-71-51)63(64,65)66/h4-13,18-21,24-25,30-31,35-36,45-48H,14-17,22-23,26-29,33-34,37H2,1-3H3,(H5-,67,68,70,71,72,73,74,75,76,77,86)/p+1/b6-4+,7-5+/t47-,48-/m1/s1
• InChIKey: GAHGABWHURCYFO-IQWILFKJSA-O
• XLogP: 9.31
• TPSA: 241.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.32
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium?

The IUPAC name of 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium (CID 149459554) is 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium.

What is the SMILES notation for 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium?

The canonical SMILES for 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium is Cc1c(-c2ccc(ONc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C[N+]#Cc2ccnc(NC(=O)c3ccc(-c4c(C)n([C@@H]5CCN(C(=O)/C=C/CN(C)C6CC6)C5)c5ncnc(N)c45)cc3)c2)C2CC2)C1.

What is the InChIKey of 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium?

The InChIKey is GAHGABWHURCYFO-IQWILFKJSA-O. The full InChI is InChI=1S/C63H64F3N17O4/c1-38-54(56-58(67)72-35-74-60(56)82(38)47-22-28-79(33-47)52(84)6-4-26-78(3)45-14-15-45)41-8-10-43(11-9-41)62(86)76-50-30-40(20-24-70-50)32-69-37-81(46-16-17-46)27-5-7-53(85)80-29-23-48(34-80)83-39(2)55(57-59(68)73-36-75-61(57)83)42-12-18-49(19-13-42)87-77-51-31-44(21-25-71-51)63(64,65)66/h4-13,18-21,24-25,30-31,35-36,45-48H,14-17,22-23,26-29,33-34,37H2,1-3H3,(H5-,67,68,70,71,72,73,74,75,76,77,86)/p+1/b6-4+,7-5+/t47-,48-/m1/s1.

What are the key properties of 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium?

2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium has a molecular weight of 1181.32 g/mol, XLogP of 9.31, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]benzoyl]amino]-N-[[[(E)-4-[(3R)-3-[4-amino-6-methyl-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]amino]oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium is sourced from PubChem (CID 149459554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).