3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C25H23ClN6O — CID 66830561

About 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 66830561) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
• PubChem CID: 66830561
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
• SMILES: Cn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(=O)CC3)ncc1Cl
• InChI: InChI=1S/C25H23ClN6O/c1-32-13-12-27-24(32)20-4-2-3-5-22(20)30-23-21(26)15-28-25(31-23)29-18-9-6-16-7-10-19(33)11-8-17(16)14-18/h2-6,9,12-15H,7-8,10-11H2,1H3,(H2,28,29,30,31)
• InChIKey: YQWLZJQHPCLNJO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The IUPAC name of 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 66830561) is 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

What is the SMILES notation for 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The canonical SMILES for 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is Cn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(=O)CC3)ncc1Cl.

What is the InChIKey of 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The InChIKey is YQWLZJQHPCLNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-32-13-12-27-24(32)20-4-2-3-5-22(20)30-23-21(26)15-28-25(31-23)29-18-9-6-16-7-10-19(33)11-8-17(16)14-18/h2-6,9,12-15H,7-8,10-11H2,1H3,(H2,28,29,30,31).

What are the key properties of 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 458.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 66830561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).