5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine

C16H18N6OS — CID 142608603

IUPAC5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESCSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H18N6OS/c1-16(7-24-2)6-22(12-13(16)19-8-20-14(12)17)9-3-4-11-10(5-9)21-15(18)23-11/h3-5,8H,6-7H2,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyYZESSOQLEODPGP-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.55
Rot. Bonds3

About 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine

5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (PubChem CID 142608603) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
PubChem CID142608603
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESCSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C16H18N6OS/c1-16(7-24-2)6-22(12-13(16)19-8-20-14(12)17)9-3-4-11-10(5-9)21-15(18)23-11/h3-5,8H,6-7H2,1-2H3,(H2,18,21)(H2,17,19,20)
InChIKeyYZESSOQLEODPGP-UHFFFAOYSA-N
XLogP2.55
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (CID 142608603) is 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The InChIKey is YZESSOQLEODPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-16(7-24-2)6-22(12-13(16)19-8-20-14(12)17)9-3-4-11-10(5-9)21-15(18)23-11/h3-5,8H,6-7H2,1-2H3,(H2,18,21)(H2,17,19,20).
What are the key properties of 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine has a molecular weight of 342.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-7-methyl-7-(methylsulfanylmethyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 142608603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).