3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C33H29N7O2 — CID 71245599

About 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 71245599) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 71245599
• Molecular Formula: C33H29N7O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: CN1CCN(C(=O)C(C#N)=Cc2cccc(-n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)CC1
• InChI: InChI=1S/C33H29N7O2/c1-38-14-16-39(17-15-38)33(41)25(20-34)18-23-6-5-7-26(19-23)40-21-29(30-31(35)36-22-37-32(30)40)24-10-12-28(13-11-24)42-27-8-3-2-4-9-27/h2-13,18-19,21-22H,14-17H2,1H3,(H2,35,36,37)
• InChIKey: PJJDXQKWWRVKRB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 71245599) is 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)C(C#N)=Cc2cccc(-n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)CC1.

What is the InChIKey of 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is PJJDXQKWWRVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c1-38-14-16-39(17-15-38)33(41)25(20-34)18-23-6-5-7-26(19-23)40-21-29(30-31(35)36-22-37-32(30)40)24-10-12-28(13-11-24)42-27-8-3-2-4-9-27/h2-13,18-19,21-22H,14-17H2,1H3,(H2,35,36,37).

What are the key properties of 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?

3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 555.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 71245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).