3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one

C27H32ClN7O2 — CID 91017220

About 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one

3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one (PubChem CID 91017220) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one.

Molecular Properties

• Compound Name: 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one
• PubChem CID: 91017220
• Molecular Formula: C27H32ClN7O2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.23
• IUPAC Name: 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one
• SMILES: CC(=O)C(C)C1CCCC(COc2nc(C(C)Nc3ncnc4nc[nH]c34)nc3cccc(Cl)c23)CC1
• InChI: InChI=1S/C27H32ClN7O2/c1-15(17(3)36)19-7-4-6-18(10-11-19)12-37-27-22-20(28)8-5-9-21(22)34-24(35-27)16(2)33-26-23-25(30-13-29-23)31-14-32-26/h5,8-9,13-16,18-19H,4,6-7,10-12H2,1-3H3,(H2,29,30,31,32,33)
• InChIKey: DUFHLQFANZFQSX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one?

The IUPAC name of 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one (CID 91017220) is 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one.

What is the SMILES notation for 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one?

The canonical SMILES for 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one is CC(=O)C(C)C1CCCC(COc2nc(C(C)Nc3ncnc4nc[nH]c34)nc3cccc(Cl)c23)CC1.

What is the InChIKey of 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one?

The InChIKey is DUFHLQFANZFQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-15(17(3)36)19-7-4-6-18(10-11-19)12-37-27-22-20(28)8-5-9-21(22)34-24(35-27)16(2)33-26-23-25(30-13-29-23)31-14-32-26/h5,8-9,13-16,18-19H,4,6-7,10-12H2,1-3H3,(H2,29,30,31,32,33).

What are the key properties of 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one?

3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one has a molecular weight of 522.05 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one is sourced from PubChem (CID 91017220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).