2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one

C35H36Br2N12O — CID 174624201

IUPAC2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1
InChIInChI=1S/C35H36Br2N12O/c1-21(23-3-7-25(8-4-23)46-11-15-48(16-12-46)34-27-30(36)42-44-32(27)38-19-40-34)29(50)22(2)24-5-9-26(10-6-24)47-13-17-49(18-14-47)35-28-31(37)43-45-33(28)39-20-41-35/h3-10,19-22H,11-18H2,1-2H3,(H,38,40,42,44)(H,39,41,43,45)
InChIKeyCNYGIDSKRAVEBY-UHFFFAOYSA-N
MW800.56 g/mol
LogP5.67
Rot. Bonds8

About 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one

2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one (PubChem CID 174624201) has the molecular formula C35H36Br2N12O and a molecular weight of 800.56 g/mol. Its IUPAC name is 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
PubChem CID174624201
Molecular FormulaC35H36Br2N12O
Molecular Weight800.56 g/mol
Exact Mass798.15
IUPAC Name2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1
InChIInChI=1S/C35H36Br2N12O/c1-21(23-3-7-25(8-4-23)46-11-15-48(16-12-46)34-27-30(36)42-44-32(27)38-19-40-34)29(50)22(2)24-5-9-26(10-6-24)47-13-17-49(18-14-47)35-28-31(37)43-45-33(28)39-20-41-35/h3-10,19-22H,11-18H2,1-2H3,(H,38,40,42,44)(H,39,41,43,45)
InChIKeyCNYGIDSKRAVEBY-UHFFFAOYSA-N
XLogP5.67
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one 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 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one (CID 174624201) is 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1)c1ccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)cc1.
What is the InChIKey of 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one?
The InChIKey is CNYGIDSKRAVEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Br2N12O/c1-21(23-3-7-25(8-4-23)46-11-15-48(16-12-46)34-27-30(36)42-44-32(27)38-19-40-34)29(50)22(2)24-5-9-26(10-6-24)47-13-17-49(18-14-47)35-28-31(37)43-45-33(28)39-20-41-35/h3-10,19-22H,11-18H2,1-2H3,(H,38,40,42,44)(H,39,41,43,45).
What are the key properties of 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one?
2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one has a molecular weight of 800.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one is sourced from PubChem (CID 174624201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).