9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C19H23N7OS2 — CID 150948123

IUPAC9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCOc1cccc2nc(Sc3nc4c(N)ncnc4n3CC(N)CC(C)C)sc12
InChIInChI=1S/C19H23N7OS2/c1-10(2)7-11(20)8-26-17-14(16(21)22-9-23-17)25-18(26)29-19-24-12-5-4-6-13(27-3)15(12)28-19/h4-6,9-11H,7-8,20H2,1-3H3,(H2,21,22,23)
InChIKeyLJMSBLNCVJWORH-UHFFFAOYSA-N
MW429.58 g/mol
LogP3.55
Rot. Bonds7

About 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 150948123) has the molecular formula C19H23N7OS2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID150948123
Molecular FormulaC19H23N7OS2
Molecular Weight429.58 g/mol
Exact Mass429.14
IUPAC Name9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCOc1cccc2nc(Sc3nc4c(N)ncnc4n3CC(N)CC(C)C)sc12
InChIInChI=1S/C19H23N7OS2/c1-10(2)7-11(20)8-26-17-14(16(21)22-9-23-17)25-18(26)29-19-24-12-5-4-6-13(27-3)15(12)28-19/h4-6,9-11H,7-8,20H2,1-3H3,(H2,21,22,23)
InChIKeyLJMSBLNCVJWORH-UHFFFAOYSA-N
XLogP3.55
TPSA117.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 150948123) is 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is COc1cccc2nc(Sc3nc4c(N)ncnc4n3CC(N)CC(C)C)sc12.
What is the InChIKey of 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is LJMSBLNCVJWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS2/c1-10(2)7-11(20)8-26-17-14(16(21)22-9-23-17)25-18(26)29-19-24-12-5-4-6-13(27-3)15(12)28-19/h4-6,9-11H,7-8,20H2,1-3H3,(H2,21,22,23).
What are the key properties of 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 429.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-amino-4-methylpentyl)-8-[(7-methoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 150948123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).