N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine

C19H14N6OS — CID 44564819

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine
SMILESCOc1cc(Nc2ncnc3nc[nH]c23)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H14N6OS/c1-26-14-8-11(24-18-16-17(21-9-20-16)22-10-23-18)6-7-12(14)19-25-13-4-2-3-5-15(13)27-19/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyDPBAOWACXDVJKP-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.38
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine

N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine (PubChem CID 44564819) has the molecular formula C19H14N6OS and a molecular weight of 374.43 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine
PubChem CID44564819
Molecular FormulaC19H14N6OS
Molecular Weight374.43 g/mol
Exact Mass374.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine
SMILESCOc1cc(Nc2ncnc3nc[nH]c23)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H14N6OS/c1-26-14-8-11(24-18-16-17(21-9-20-16)22-10-23-18)6-7-12(14)19-25-13-4-2-3-5-15(13)27-19/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyDPBAOWACXDVJKP-UHFFFAOYSA-N
XLogP4.38
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine (CID 44564819) is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine is COc1cc(Nc2ncnc3nc[nH]c23)ccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine?
The InChIKey is DPBAOWACXDVJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS/c1-26-14-8-11(24-18-16-17(21-9-20-16)22-10-23-18)6-7-12(14)19-25-13-4-2-3-5-15(13)27-19/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine has a molecular weight of 374.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7H-purin-6-amine is sourced from PubChem (CID 44564819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).