2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C21H20N8O — CID 126585788

IUPAC2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cn(-c3ccccc3)nn2)n1
InChIInChI=1S/C21H20N8O/c1-14-10-16(26-30-14)11-22-21-20-19(23-15(2)24-21)8-9-28(20)12-17-13-29(27-25-17)18-6-4-3-5-7-18/h3-10,13H,11-12H2,1-2H3,(H,22,23,24)
InChIKeyUAUUEJIZKJRKLJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine

2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585788) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585788
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cn(-c3ccccc3)nn2)n1
InChIInChI=1S/C21H20N8O/c1-14-10-16(26-30-14)11-22-21-20-19(23-15(2)24-21)8-9-28(20)12-17-13-29(27-25-17)18-6-4-3-5-7-18/h3-10,13H,11-12H2,1-2H3,(H,22,23,24)
InChIKeyUAUUEJIZKJRKLJ-UHFFFAOYSA-N
XLogP3.28
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 126585788) is 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2cn(-c3ccccc3)nn2)n1.
What is the InChIKey of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is UAUUEJIZKJRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-14-10-16(26-30-14)11-22-21-20-19(23-15(2)24-21)8-9-28(20)12-17-13-29(27-25-17)18-6-4-3-5-7-18/h3-10,13H,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 400.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[(1-phenyltriazol-4-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).