2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine

C19H12ClFN6S — CID 67408429

IUPAC2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine
SMILESFc1ccc(CSc2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)cc1Cl
InChIInChI=1S/C19H12ClFN6S/c20-14-5-11(1-4-15(14)21)9-28-19-22-8-17-18(25-19)27(10-23-17)13-3-2-12-7-24-26-16(12)6-13/h1-8,10H,9H2,(H,24,26)
InChIKeySWSXCXNEXXPSON-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.78
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine

2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine (PubChem CID 67408429) has the molecular formula C19H12ClFN6S and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine
PubChem CID67408429
Molecular FormulaC19H12ClFN6S
Molecular Weight410.87 g/mol
Exact Mass410.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine
SMILESFc1ccc(CSc2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)cc1Cl
InChIInChI=1S/C19H12ClFN6S/c20-14-5-11(1-4-15(14)21)9-28-19-22-8-17-18(25-19)27(10-23-17)13-3-2-12-7-24-26-16(12)6-13/h1-8,10H,9H2,(H,24,26)
InChIKeySWSXCXNEXXPSON-UHFFFAOYSA-N
XLogP4.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine (CID 67408429) is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine is Fc1ccc(CSc2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?
The InChIKey is SWSXCXNEXXPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6S/c20-14-5-11(1-4-15(14)21)9-28-19-22-8-17-18(25-19)27(10-23-17)13-3-2-12-7-24-26-16(12)6-13/h1-8,10H,9H2,(H,24,26).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine has a molecular weight of 410.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine is sourced from PubChem (CID 67408429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).