(E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile

C30H29N5O3 — CID 90646419

About (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile

(E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile (PubChem CID 90646419) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile
• PubChem CID: 90646419
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile
• SMILES: CCC/C=C(\C#N)C(=O)N1CCC(n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)CC1
• InChI: InChI=1S/C30H29N5O3/c1-2-3-7-22(20-31)30(36)34-17-14-23(15-18-34)35-19-16-27-28(35)29(33-21-32-27)38-26-12-10-25(11-13-26)37-24-8-5-4-6-9-24/h4-13,16,19,21,23H,2-3,14-15,17-18H2,1H3/b22-7+
• InChIKey: OPJYVZNVLRYURZ-QPJQQBGISA-N
• XLogP: 6.43
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile?

The IUPAC name of (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile (CID 90646419) is (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile.

What is the SMILES notation for (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile?

The canonical SMILES for (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile is CCC/C=C(\C#N)C(=O)N1CCC(n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)CC1.

What is the InChIKey of (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile?

The InChIKey is OPJYVZNVLRYURZ-QPJQQBGISA-N. The full InChI is InChI=1S/C30H29N5O3/c1-2-3-7-22(20-31)30(36)34-17-14-23(15-18-34)35-19-16-27-28(35)29(33-21-32-27)38-26-12-10-25(11-13-26)37-24-8-5-4-6-9-24/h4-13,16,19,21,23H,2-3,14-15,17-18H2,1H3/b22-7+.

What are the key properties of (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile?

(E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile has a molecular weight of 507.59 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile is sourced from PubChem (CID 90646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).