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

C18H22N6O — CID 142608599

IUPAC5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESCC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C18H22N6O/c1-10(2)7-18(3)8-24(14-15(18)21-9-22-16(14)19)11-4-5-13-12(6-11)23-17(20)25-13/h4-6,9-10H,7-8H2,1-3H3,(H2,20,23)(H2,19,21,22)
InChIKeyJGRISWOXHZGZPV-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.24
Rot. Bonds3

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

5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (PubChem CID 142608599) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
PubChem CID142608599
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine
SMILESCC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C18H22N6O/c1-10(2)7-18(3)8-24(14-15(18)21-9-22-16(14)19)11-4-5-13-12(6-11)23-17(20)25-13/h4-6,9-10H,7-8H2,1-3H3,(H2,20,23)(H2,19,21,22)
InChIKeyJGRISWOXHZGZPV-UHFFFAOYSA-N
XLogP3.24
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine (CID 142608599) is 5-[4-amino-7-methyl-7-(2-methylpropyl)-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-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is CC(C)CC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
The InChIKey is JGRISWOXHZGZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-10(2)7-18(3)8-24(14-15(18)21-9-22-16(14)19)11-4-5-13-12(6-11)23-17(20)25-13/h4-6,9-10H,7-8H2,1-3H3,(H2,20,23)(H2,19,21,22).
What are the key properties of 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine has a molecular weight of 338.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-7-methyl-7-(2-methylpropyl)-6H-pyrrolo[3,2-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 142608599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).