5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one

C22H23ClN8O — CID 78321934

IUPAC5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1N1CCCCC1
InChIInChI=1S/C22H23ClN8O/c23-14-6-4-7-15-17(14)22(32)31(29-9-2-1-3-10-29)20(28-15)16-8-5-11-30(16)21-18-19(25-12-24-18)26-13-27-21/h4,6-7,12-13,16H,1-3,5,8-11H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyRLZOEYRIEDKRJN-INIZCTEOSA-N
MW450.93 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one

5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 78321934) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID78321934
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1N1CCCCC1
InChIInChI=1S/C22H23ClN8O/c23-14-6-4-7-15-17(14)22(32)31(29-9-2-1-3-10-29)20(28-15)16-8-5-11-30(16)21-18-19(25-12-24-18)26-13-27-21/h4,6-7,12-13,16H,1-3,5,8-11H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyRLZOEYRIEDKRJN-INIZCTEOSA-N
XLogP3.18
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321634
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
CID 90356544
5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
CID 90356539
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one;hydrobromide
CID 90356543
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90356657
5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 90356429
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 155546330
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one
CID 78320054
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (CID 78321934) is 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1N1CCCCC1.
What is the InChIKey of 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is RLZOEYRIEDKRJN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN8O/c23-14-6-4-7-15-17(14)22(32)31(29-9-2-1-3-10-29)20(28-15)16-8-5-11-30(16)21-18-19(25-12-24-18)26-13-27-21/h4,6-7,12-13,16H,1-3,5,8-11H2,(H,24,25,26,27)/t16-/m0/s1.
What are the key properties of 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 450.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 78321934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).