2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C27H27ClN6O — CID 87172032

About 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 87172032) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 87172032
• Molecular Formula: C27H27ClN6O
• Molecular Weight: 487.01 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C#CCN1CC2CCC(C1)c1cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc12
• InChI: InChI=1S/C27H27ClN6O/c1-3-12-34-15-17-8-9-18(16-34)22-13-19(10-11-20(17)22)31-27-30-14-23(28)25(33-27)32-24-7-5-4-6-21(24)26(35)29-2/h1,4-7,10-11,13-14,17-18H,8-9,12,15-16H2,2H3,(H,29,35)(H2,30,31,32,33)
• InChIKey: FITALGGBTCJXJV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.01
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 87172032) is 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is C#CCN1CC2CCC(C1)c1cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc12.

What is the InChIKey of 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is FITALGGBTCJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-3-12-34-15-17-8-9-18(16-34)22-13-19(10-11-20(17)22)31-27-30-14-23(28)25(33-27)32-24-7-5-4-6-21(24)26(35)29-2/h1,4-7,10-11,13-14,17-18H,8-9,12,15-16H2,2H3,(H,29,35)(H2,30,31,32,33).

What are the key properties of 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 487.01 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 87172032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).