7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

C21H17ClN4O2 — CID 134138578

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C21H17ClN4O2/c22-19-18-15(8-13-4-2-1-3-5-13)11-26(20(18)25-21(23)24-19)10-14-6-7-16-17(9-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H2,23,24,25)
InChIKeyPJIOLXZYTWVIKB-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.03
Rot. Bonds4

About 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 134138578) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID134138578
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3ccc4c(c3)OCO4)c2n1
InChIInChI=1S/C21H17ClN4O2/c22-19-18-15(8-13-4-2-1-3-5-13)11-26(20(18)25-21(23)24-19)10-14-6-7-16-17(9-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H2,23,24,25)
InChIKeyPJIOLXZYTWVIKB-UHFFFAOYSA-N
XLogP4.03
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (CID 134138578) is 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc(Cl)c2c(Cc3ccccc3)cn(Cc3ccc4c(c3)OCO4)c2n1.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is PJIOLXZYTWVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-19-18-15(8-13-4-2-1-3-5-13)11-26(20(18)25-21(23)24-19)10-14-6-7-16-17(9-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H2,23,24,25).
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 392.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-ylmethyl)-5-benzyl-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134138578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).