2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H23ClN6O2 — CID 87172010

About 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 87172010) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-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-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 87172010
• Molecular Formula: C25H23ClN6O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: C#CCN1CC2OC(C1)c1cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc12
• InChI: InChI=1S/C25H23ClN6O2/c1-3-10-32-13-21-16-9-8-15(11-18(16)22(14-32)34-21)29-25-28-12-19(26)23(31-25)30-20-7-5-4-6-17(20)24(33)27-2/h1,4-9,11-12,21-22H,10,13-14H2,2H3,(H,27,33)(H2,28,29,30,31)
• InChIKey: JEUJLVUOPHQJKO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-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-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 87172010) is 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-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-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-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-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is C#CCN1CC2OC(C1)c1cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc12.

What is the InChIKey of 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is JEUJLVUOPHQJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-3-10-32-13-21-16-9-8-15(11-18(16)22(14-32)34-21)29-25-28-12-19(26)23(31-25)30-20-7-5-4-6-17(20)24(33)27-2/h1,4-9,11-12,21-22H,10,13-14H2,2H3,(H,27,33)(H2,28,29,30,31).

What are the key properties of 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 474.95 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 87172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).