2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine

C10H10ClN5S — CID 106432038

IUPAC2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine
SMILESC#CCSCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H10ClN5S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h1,6H,3-5H2,(H2,12,13,14,15,16)
InChIKeyOEEAYPNTMLTTFZ-UHFFFAOYSA-N
MW267.74 g/mol
LogP1.78
Rot. Bonds5

About 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine

2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine (PubChem CID 106432038) has the molecular formula C10H10ClN5S and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine
PubChem CID106432038
Molecular FormulaC10H10ClN5S
Molecular Weight267.74 g/mol
Exact Mass267.03
IUPAC Name2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine
SMILESC#CCSCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H10ClN5S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h1,6H,3-5H2,(H2,12,13,14,15,16)
InChIKeyOEEAYPNTMLTTFZ-UHFFFAOYSA-N
XLogP1.78
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine
CID 106432020
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697631
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
CID 113481188
2-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-7H-purin-6-amine
CID 104697470
1-[[(2-chloro-7H-purin-6-yl)amino]methyl]cyclopentan-1-ol
CID 104697738
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
CID 106248433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine (CID 106432038) is 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine is C#CCSCCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine?
The InChIKey is OEEAYPNTMLTTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5S/c1-2-4-17-5-3-12-8-7-9(14-6-13-7)16-10(11)15-8/h1,6H,3-5H2,(H2,12,13,14,15,16).
What are the key properties of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine?
2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine has a molecular weight of 267.74 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine is sourced from PubChem (CID 106432038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).