N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine

C21H17FN6S — CID 53252453

IUPACN-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc2c(-c3cccc(F)c3)c(C(C)Nc3ncnc4nc[nH]c34)ccc2s1
InChIInChI=1S/C21H17FN6S/c1-11(27-21-19-20(24-9-23-19)25-10-26-21)15-6-7-16-18(28-12(2)29-16)17(15)13-4-3-5-14(22)8-13/h3-11H,1-2H3,(H2,23,24,25,26,27)
InChIKeyRVPNNUTXVZWZKY-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.25
Rot. Bonds4

About N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine

N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine (PubChem CID 53252453) has the molecular formula C21H17FN6S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine
PubChem CID53252453
Molecular FormulaC21H17FN6S
Molecular Weight404.47 g/mol
Exact Mass404.12
IUPAC NameN-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc2c(-c3cccc(F)c3)c(C(C)Nc3ncnc4nc[nH]c34)ccc2s1
InChIInChI=1S/C21H17FN6S/c1-11(27-21-19-20(24-9-23-19)25-10-26-21)15-6-7-16-18(28-12(2)29-16)17(15)13-4-3-5-14(22)8-13/h3-11H,1-2H3,(H2,23,24,25,26,27)
InChIKeyRVPNNUTXVZWZKY-UHFFFAOYSA-N
XLogP5.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine (CID 53252453) is N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine is Cc1nc2c(-c3cccc(F)c3)c(C(C)Nc3ncnc4nc[nH]c34)ccc2s1.
What is the InChIKey of N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine?
The InChIKey is RVPNNUTXVZWZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S/c1-11(27-21-19-20(24-9-23-19)25-10-26-21)15-6-7-16-18(28-12(2)29-16)17(15)13-4-3-5-14(22)8-13/h3-11H,1-2H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine?
N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine has a molecular weight of 404.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-fluorophenyl)-2-methyl-1,3-benzothiazol-5-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53252453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).