4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C32H33N7O3 — CID 90150348

About 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 90150348) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 90150348
• Molecular Formula: C32H33N7O3
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.26
• IUPAC Name: 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: CN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOC1
• InChI: InChI=1S/C32H33N7O3/c1-37(24-14-17-41-20-24)15-5-8-28(40)38-16-13-23(19-38)39-27(18-33)29(30-31(34)35-21-36-32(30)39)22-9-11-26(12-10-22)42-25-6-3-2-4-7-25/h2-12,21,23-24H,13-17,19-20H2,1H3,(H2,34,35,36)/b8-5+
• InChIKey: RVDXIKKBEZMLHV-VMPITWQZSA-N
• XLogP: 4.39
• TPSA: 122.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 90150348) is 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

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

The canonical SMILES for 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CN(C/C=C/C(=O)N1CCC(n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOC1.

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

The InChIKey is RVDXIKKBEZMLHV-VMPITWQZSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-37(24-14-17-41-20-24)15-5-8-28(40)38-16-13-23(19-38)39-27(18-33)29(30-31(34)35-21-36-32(30)39)22-9-11-26(12-10-22)42-25-6-3-2-4-7-25/h2-12,21,23-24H,13-17,19-20H2,1H3,(H2,34,35,36)/b8-5+.

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

4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 563.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 90150348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).