N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine

C12H10ClN5S — CID 25168541

IUPACN-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2)c2[nH]cnc2n1
InChIInChI=1S/C12H10ClN5S/c1-19-12-17-10-9(14-6-15-10)11(18-12)16-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,14,15,16,17,18)
InChIKeyNMRYCOVOIPMBEZ-UHFFFAOYSA-N
MW291.77 g/mol
LogP3.47
Rot. Bonds3

About N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine

N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine (PubChem CID 25168541) has the molecular formula C12H10ClN5S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine
PubChem CID25168541
Molecular FormulaC12H10ClN5S
Molecular Weight291.77 g/mol
Exact Mass291.03
IUPAC NameN-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2)c2[nH]cnc2n1
InChIInChI=1S/C12H10ClN5S/c1-19-12-17-10-9(14-6-15-10)11(18-12)16-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,14,15,16,17,18)
InChIKeyNMRYCOVOIPMBEZ-UHFFFAOYSA-N
XLogP3.47
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-chlorophenyl)-7H-purine-2,6-diamine
CID 14091121
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-benzylsulfanyl-6-chloro-7H-purine;2-benzylsulfanyl-N-phenyl-7H-purin-6-amine
CID 160928587
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
N-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101803
2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
CID 104787449
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-N-ethyl-6-N-(4-fluorophenyl)-7H-purine-2,6-diamine
CID 114783490
2-[bromo-[chloro(fluoro)amino]-nitrosulfanylmethyl]sulfanyl-N-(4-fluorophenyl)-7H-purin-6-amine
CID 152757344
6-methoxy-2-methylsulfanyl-7H-purine
CID 119082313
6-N-(4-fluoro-3-methoxyphenyl)-7H-purine-2,6-diamine
CID 114841178

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine (CID 25168541) is N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine is CSc1nc(Nc2ccc(Cl)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine?
The InChIKey is NMRYCOVOIPMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5S/c1-19-12-17-10-9(14-6-15-10)11(18-12)16-8-4-2-7(13)3-5-8/h2-6H,1H3,(H2,14,15,16,17,18).
What are the key properties of N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine?
N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine has a molecular weight of 291.77 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-methylsulfanyl-7H-purin-6-amine is sourced from PubChem (CID 25168541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).