5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

C21H16BrClN4O2 — CID 134156050

IUPAC5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C21H16BrClN4O2/c22-15-8-17-16(28-11-29-17)7-13(15)9-27-10-14(6-12-4-2-1-3-5-12)18-19(23)25-21(24)26-20(18)27/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26)
InChIKeyUBHSXSFGLUDIEM-UHFFFAOYSA-N
MW471.74 g/mol
LogP4.80
Rot. Bonds4

About 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 134156050) has the molecular formula C21H16BrClN4O2 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID134156050
Molecular FormulaC21H16BrClN4O2
Molecular Weight471.74 g/mol
Exact Mass470.01
IUPAC Name5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C21H16BrClN4O2/c22-15-8-17-16(28-11-29-17)7-13(15)9-27-10-14(6-12-4-2-1-3-5-12)18-19(23)25-21(24)26-20(18)27/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26)
InChIKeyUBHSXSFGLUDIEM-UHFFFAOYSA-N
XLogP4.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.74
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (CID 134156050) is 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3cc4c(cc3Br)OCO4)c2n1.
What is the InChIKey of 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UBHSXSFGLUDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O2/c22-15-8-17-16(28-11-29-17)7-13(15)9-27-10-14(6-12-4-2-1-3-5-12)18-19(23)25-21(24)26-20(18)27/h1-5,7-8,10H,6,9,11H2,(H2,24,25,26).
What are the key properties of 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 471.74 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).