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

C27H32ClN7O2 — CID 91017220

IUPAC3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one
SMILESCC(=O)C(C)C1CCCC(COc2nc(C(C)Nc3ncnc4nc[nH]c34)nc3cccc(Cl)c23)CC1
InChIInChI=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)
InChIKeyDUFHLQFANZFQSX-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.92
Rot. Bonds8

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 Name3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one
PubChem CID91017220
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name3-[4-[[5-chloro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-yl]oxymethyl]cycloheptyl]butan-2-one
SMILESCC(=O)C(C)C1CCCC(COc2nc(C(C)Nc3ncnc4nc[nH]c34)nc3cccc(Cl)c23)CC1
InChIInChI=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)
InChIKeyDUFHLQFANZFQSX-UHFFFAOYSA-N
XLogP5.92
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).