N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

C17H18ClN5OS — CID 146574646

IUPACN-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H18ClN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22)
InChIKeyKKCLYVRUGKBTRH-UHFFFAOYSA-N
MW375.89 g/mol
LogP4.64
Rot. Bonds4

About N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine

N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (PubChem CID 146574646) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
PubChem CID146574646
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC NameN-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H18ClN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22)
InChIKeyKKCLYVRUGKBTRH-UHFFFAOYSA-N
XLogP4.64
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
2-methoxy-3-[[2-methylsulfanyl-9-(oxan-2-yl)purin-6-yl]amino]phenol
CID 146574557
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
N-(2-ethoxyphenyl)-2-methylsulfanyl-9-(oxolan-2-yl)purin-6-amine
CID 146575012
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
4-[2-methylsulfanyl-9-(oxolan-2-yl)purin-6-yl]morpholine
CID 10639510
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine (CID 146574646) is N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is CSc1nc(Nc2ccc(Cl)cc2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
The InChIKey is KKCLYVRUGKBTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS/c1-25-17-21-15(20-12-7-5-11(18)6-8-12)14-16(22-17)23(10-19-14)13-4-2-3-9-24-13/h5-8,10,13H,2-4,9H2,1H3,(H,20,21,22).
What are the key properties of N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine?
N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine has a molecular weight of 375.89 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 146574646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).