(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C30H34N6O2 — CID 162674539

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

(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 162674539) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 162674539
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C30H34N6O2/c1-34(2)16-6-9-27(37)35-17-14-22(15-18-35)19-36-20-26(28-29(31)32-21-33-30(28)36)23-10-12-25(13-11-23)38-24-7-4-3-5-8-24/h3-13,20-22H,14-19H2,1-2H3,(H2,31,32,33)/b9-6+
• InChIKey: UWHICEFFNTYNQS-RMKNXTFCSA-N
• XLogP: 4.83
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 162674539) is (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

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

The InChIKey is UWHICEFFNTYNQS-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-34(2)16-6-9-27(37)35-17-14-22(15-18-35)19-36-20-26(28-29(31)32-21-33-30(28)36)23-10-12-25(13-11-23)38-24-7-4-3-5-8-24/h3-13,20-22H,14-19H2,1-2H3,(H2,31,32,33)/b9-6+.

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

(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 510.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 162674539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).