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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium

C64H65F3N17O4+ — CID 147122248

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]carbamoyl]phenyl]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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium (PubChem CID 147122248) has the molecular formula C64H65F3N17O4+ and a molecular weight of 1193.33 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]carbamoyl]phenyl]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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium
• PubChem CID: 147122248
• Molecular Formula: C64H65F3N17O4+
• Molecular Weight: 1193.33 g/mol
• Exact Mass: 1192.54
• 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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium
• SMILES: Cc1c(-c2ccc(C(=O)Nc3cc(C#[N+]CN(C/C=C/C(=O)N4CC[C@@H](n5c(C)c(-c6ccc(C(=O)Nc7cc(C(F)(F)F)ccn7)cc6)c6c(N)ncnc65)C4)C4CC4)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C64H64F3N17O4/c1-38-54(56-58(68)73-35-75-60(56)83(38)48-22-28-80(33-48)52(85)6-4-26-79(3)46-16-17-46)41-8-12-43(13-9-41)62(87)77-50-30-40(20-24-71-50)32-70-37-82(47-18-19-47)27-5-7-53(86)81-29-23-49(34-81)84-39(2)55(57-59(69)74-36-76-61(57)84)42-10-14-44(15-11-42)63(88)78-51-31-45(21-25-72-51)64(65,66)67/h4-15,20-21,24-25,30-31,35-36,46-49H,16-19,22-23,26-29,33-34,37H2,1-3H3,(H5-,68,69,71,72,73,74,75,76,77,78,87,88)/p+1/b6-4+,7-5+/t48-,49-/m1/s1
• InChIKey: ZHCQORZUHBXVTF-SBFFDMGWSA-O
• XLogP: 9.16
• TPSA: 248.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.33
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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]carbamoyl]phenyl]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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium (CID 147122248) 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]carbamoyl]phenyl]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]carbamoyl]phenyl]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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium is Cc1c(-c2ccc(C(=O)Nc3cc(C#[N+]CN(C/C=C/C(=O)N4CC[C@@H](n5c(C)c(-c6ccc(C(=O)Nc7cc(C(F)(F)F)ccn7)cc6)c6c(N)ncnc65)C4)C4CC4)ccn3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium?

The InChIKey is ZHCQORZUHBXVTF-SBFFDMGWSA-O. The full InChI is InChI=1S/C64H64F3N17O4/c1-38-54(56-58(68)73-35-75-60(56)83(38)48-22-28-80(33-48)52(85)6-4-26-79(3)46-16-17-46)41-8-12-43(13-9-41)62(87)77-50-30-40(20-24-71-50)32-70-37-82(47-18-19-47)27-5-7-53(86)81-29-23-49(34-81)84-39(2)55(57-59(69)74-36-76-61(57)84)42-10-14-44(15-11-42)63(88)78-51-31-45(21-25-72-51)64(65,66)67/h4-15,20-21,24-25,30-31,35-36,46-49H,16-19,22-23,26-29,33-34,37H2,1-3H3,(H5-,68,69,71,72,73,74,75,76,77,78,87,88)/p+1/b6-4+,7-5+/t48-,49-/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]carbamoyl]phenyl]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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium has a molecular weight of 1193.33 g/mol, XLogP of 9.16, 17 rotatable bonds, 4 hydrogen bond donors, and 16 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]carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-cyclopropylamino]methyl]pyridine-4-carbonitrilium is sourced from PubChem (CID 147122248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).