4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one

C24H26ClN7O — CID 123578382

IUPAC4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1
InChIInChI=1S/C24H26ClN7O/c1-14(33)5-6-16-7-9-32(11-16)22-18(10-19(25)17-4-3-8-26-20(17)22)15(2)31-24-21-23(28-12-27-21)29-13-30-24/h3-4,8,10,12-13,15-16H,5-7,9,11H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyBKIWTSUGOJUANL-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.92
Rot. Bonds7

About 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one

4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one (PubChem CID 123578382) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one
PubChem CID123578382
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1
InChIInChI=1S/C24H26ClN7O/c1-14(33)5-6-16-7-9-32(11-16)22-18(10-19(25)17-4-3-8-26-20(17)22)15(2)31-24-21-23(28-12-27-21)29-13-30-24/h3-4,8,10,12-13,15-16H,5-7,9,11H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyBKIWTSUGOJUANL-UHFFFAOYSA-N
XLogP4.92
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one?
The IUPAC name of 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one (CID 123578382) is 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one is CC(=O)CCC1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)C1.
What is the InChIKey of 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one?
The InChIKey is BKIWTSUGOJUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O/c1-14(33)5-6-16-7-9-32(11-16)22-18(10-19(25)17-4-3-8-26-20(17)22)15(2)31-24-21-23(28-12-27-21)29-13-30-24/h3-4,8,10,12-13,15-16H,5-7,9,11H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one?
4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one has a molecular weight of 463.97 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 123578382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).