6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine

C16H17BrN8 — CID 155980660

IUPAC6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine
SMILESBrc1cnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)nc1
InChIInChI=1S/C16H17BrN8/c17-11-7-18-16(19-8-11)24-5-3-23(4-6-24)14-13-15(21-9-20-14)25(10-22-13)12-1-2-12/h7-10,12H,1-6H2
InChIKeyYHQCIOORUXCUCB-UHFFFAOYSA-N
MW401.27 g/mol
LogP2.04
Rot. Bonds3

About 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine

6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine (PubChem CID 155980660) has the molecular formula C16H17BrN8 and a molecular weight of 401.27 g/mol. Its IUPAC name is 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine.

Molecular Properties

Compound Name6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine
PubChem CID155980660
Molecular FormulaC16H17BrN8
Molecular Weight401.27 g/mol
Exact Mass400.08
IUPAC Name6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine
SMILESBrc1cnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)nc1
InChIInChI=1S/C16H17BrN8/c17-11-7-18-16(19-8-11)24-5-3-23(4-6-24)14-13-15(21-9-20-14)25(10-22-13)12-1-2-12/h7-10,12H,1-6H2
InChIKeyYHQCIOORUXCUCB-UHFFFAOYSA-N
XLogP2.04
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine 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 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine?
The IUPAC name of 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine (CID 155980660) is 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine.
What is the SMILES notation for 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine?
The canonical SMILES for 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine is Brc1cnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)nc1.
What is the InChIKey of 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine?
The InChIKey is YHQCIOORUXCUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN8/c17-11-7-18-16(19-8-11)24-5-3-23(4-6-24)14-13-15(21-9-20-14)25(10-22-13)12-1-2-12/h7-10,12H,1-6H2.
What are the key properties of 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine?
6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine has a molecular weight of 401.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-9-cyclopropylpurine is sourced from PubChem (CID 155980660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).