3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile

C30H27N7O — CID 167263607

About 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile

3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 167263607) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• PubChem CID: 167263607
• Molecular Formula: C30H27N7O
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• SMILES: N#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2NC2C3C=CC(C3)C2C#N)c1
• InChI: InChI=1S/C30H27N7O/c31-16-19-5-3-6-20(13-19)26-18-33-30(36-28(26)35-27-22-10-9-21(14-22)25(27)17-32)34-24-8-4-7-23(15-24)29(38)37-11-1-2-12-37/h3-10,13,15,18,21-22,25,27H,1-2,11-12,14H2,(H2,33,34,35,36)
• InChIKey: XWSCDUUDGSXHCT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 117.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile?

The IUPAC name of 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 167263607) is 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

What is the SMILES notation for 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile?

The canonical SMILES for 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2NC2C3C=CC(C3)C2C#N)c1.

What is the InChIKey of 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile?

The InChIKey is XWSCDUUDGSXHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c31-16-19-5-3-6-20(13-19)26-18-33-30(36-28(26)35-27-22-10-9-21(14-22)25(27)17-32)34-24-8-4-7-23(15-24)29(38)37-11-1-2-12-37/h3-10,13,15,18,21-22,25,27H,1-2,11-12,14H2,(H2,33,34,35,36).

What are the key properties of 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile?

3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(3-cyanophenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 167263607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).