N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C18H17BrN6 — CID 168868670

IUPACN-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(Nc3cccc(Br)c3)c3c(ccn3C)n2)n1
InChIInChI=1S/C18H17BrN6/c1-11-9-12(2)25(23-11)18-21-15-7-8-24(3)16(15)17(22-18)20-14-6-4-5-13(19)10-14/h4-10H,1-3H3,(H,20,21,22)
InChIKeyKBVPVCHMCKPRCM-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.28
Rot. Bonds3

About N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 168868670) has the molecular formula C18H17BrN6 and a molecular weight of 397.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID168868670
Molecular FormulaC18H17BrN6
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC NameN-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2nc(Nc3cccc(Br)c3)c3c(ccn3C)n2)n1
InChIInChI=1S/C18H17BrN6/c1-11-9-12(2)25(23-11)18-21-15-7-8-24(3)16(15)17(22-18)20-14-6-4-5-13(19)10-14/h4-10H,1-3H3,(H,20,21,22)
InChIKeyKBVPVCHMCKPRCM-UHFFFAOYSA-N
XLogP4.28
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-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 N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 168868670) is N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cc1cc(C)n(-c2nc(Nc3cccc(Br)c3)c3c(ccn3C)n2)n1.
What is the InChIKey of N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KBVPVCHMCKPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6/c1-11-9-12(2)25(23-11)18-21-15-7-8-24(3)16(15)17(22-18)20-14-6-4-5-13(19)10-14/h4-10H,1-3H3,(H,20,21,22).
What are the key properties of N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 397.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 168868670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).