6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine

C17H19ClN6O2S — CID 139726529

IUPAC6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(Cl)nc(N)nc32)cc1
InChIInChI=1S/C17H19ClN6O2S/c1-11-4-6-13(7-5-11)27(25,26)24-8-2-3-12(24)9-23-10-20-14-15(18)21-17(19)22-16(14)23/h4-7,10,12H,2-3,8-9H2,1H3,(H2,19,21,22)/t12-/m0/s1
InChIKeyWLQLQWXPNOACIL-LBPRGKRZSA-N
MW406.90 g/mol
LogP2.22
Rot. Bonds4

About 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine

6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine (PubChem CID 139726529) has the molecular formula C17H19ClN6O2S and a molecular weight of 406.90 g/mol. Its IUPAC name is 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
PubChem CID139726529
Molecular FormulaC17H19ClN6O2S
Molecular Weight406.90 g/mol
Exact Mass406.10
IUPAC Name6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(Cl)nc(N)nc32)cc1
InChIInChI=1S/C17H19ClN6O2S/c1-11-4-6-13(7-5-11)27(25,26)24-8-2-3-12(24)9-23-10-20-14-15(18)21-17(19)22-16(14)23/h4-7,10,12H,2-3,8-9H2,1H3,(H2,19,21,22)/t12-/m0/s1
InChIKeyWLQLQWXPNOACIL-LBPRGKRZSA-N
XLogP2.22
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 139726526
4-amino-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]pyrimidin-2-one
CID 139749526
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
CID 171349964
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine (CID 139726529) is 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2Cn2cnc3c(Cl)nc(N)nc32)cc1.
What is the InChIKey of 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine?
The InChIKey is WLQLQWXPNOACIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN6O2S/c1-11-4-6-13(7-5-11)27(25,26)24-8-2-3-12(24)9-23-10-20-14-15(18)21-17(19)22-16(14)23/h4-7,10,12H,2-3,8-9H2,1H3,(H2,19,21,22)/t12-/m0/s1.
What are the key properties of 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine?
6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine has a molecular weight of 406.90 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]purin-2-amine is sourced from PubChem (CID 139726529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).