N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine

C22H22ClN5O3S — CID 129395626

IUPACN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-12-17(23)9-16(13(2)28-22-19-21(25-10-24-19)26-11-27-22)20(31-3)18(12)14-5-7-15(8-6-14)32(4,29)30/h5-11,13H,1-4H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyNBFDIATWSCFTOZ-ZDUSSCGKSA-N
MW471.97 g/mol
LogP4.57
Rot. Bonds6

About N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 129395626) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID129395626
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-12-17(23)9-16(13(2)28-22-19-21(25-10-24-19)26-11-27-22)20(31-3)18(12)14-5-7-15(8-6-14)32(4,29)30/h5-11,13H,1-4H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyNBFDIATWSCFTOZ-ZDUSSCGKSA-N
XLogP4.57
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine (CID 129395626) is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine is COc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is NBFDIATWSCFTOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-12-17(23)9-16(13(2)28-22-19-21(25-10-24-19)26-11-27-22)20(31-3)18(12)14-5-7-15(8-6-14)32(4,29)30/h5-11,13H,1-4H3,(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 471.97 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 129395626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).