(E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C32H32N6O2 — CID 90150475

About (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 90150475) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• PubChem CID: 90150475
• Molecular Formula: C32H32N6O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• SMILES: C#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1
• InChI: InChI=1S/C32H32N6O2/c1-3-27-29(22-11-15-26(16-12-22)40-25-8-5-4-6-9-25)30-31(33)34-21-35-32(30)38(27)24-17-19-37(20-24)28(39)10-7-18-36(2)23-13-14-23/h1,4-12,15-16,21,23-24H,13-14,17-20H2,2H3,(H2,33,34,35)/b10-7+/t24-/m1/s1
• InChIKey: INJYNSHPPDRCCZ-VFUOJUBFSA-N
• XLogP: 4.88
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 90150475) is (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is C#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C2CC2)C1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The InChIKey is INJYNSHPPDRCCZ-VFUOJUBFSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-3-27-29(22-11-15-26(16-12-22)40-25-8-5-4-6-9-25)30-31(33)34-21-35-32(30)38(27)24-17-19-37(20-24)28(39)10-7-18-36(2)23-13-14-23/h1,4-12,15-16,21,23-24H,13-14,17-20H2,2H3,(H2,33,34,35)/b10-7+/t24-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

(E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 532.65 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 90150475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).