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

C32H36N6O3 — CID 90150444

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

(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one (PubChem CID 90150444) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one
• PubChem CID: 90150444
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one
• SMILES: Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)[C@@H]2CCOC2)C1
• InChI: InChI=1S/C32H36N6O3/c1-22-29(23-10-12-27(13-11-23)41-26-7-4-3-5-8-26)30-31(33)34-21-35-32(30)38(22)24-14-17-37(19-24)28(39)9-6-16-36(2)25-15-18-40-20-25/h3-13,21,24-25H,14-20H2,1-2H3,(H2,33,34,35)/b9-6+/t24-,25-/m1/s1
• InChIKey: KFBKJMMMMUNPAZ-ILQVVISJSA-N
• XLogP: 4.83
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one (CID 90150444) is (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one.

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

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one is Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)[C@@H]2CCOC2)C1.

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

The InChIKey is KFBKJMMMMUNPAZ-ILQVVISJSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-22-29(23-10-12-27(13-11-23)41-26-7-4-3-5-8-26)30-31(33)34-21-35-32(30)38(22)24-14-17-37(19-24)28(39)9-6-16-36(2)25-15-18-40-20-25/h3-13,21,24-25H,14-20H2,1-2H3,(H2,33,34,35)/b9-6+/t24-,25-/m1/s1.

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

(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one has a molecular weight of 552.68 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one is sourced from PubChem (CID 90150444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).