N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine

C44H44N14S — CID 143572548

IUPACN'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCN(c3ncccn3)CC2)nnc1-c1ccc(-c2cnc(N3CCN(c4cc(Sc5ccccc5)c(-c5ccccc5)nn4)CC3)nc2)cc1
InChIInChI=1S/C44H44N14S/c45-16-19-46-37-28-39(55-20-24-57(25-21-55)43-47-17-7-18-48-43)51-53-41(37)34-14-12-32(13-15-34)35-30-49-44(50-31-35)58-26-22-56(23-27-58)40-29-38(59-36-10-5-2-6-11-36)42(54-52-40)33-8-3-1-4-9-33/h1-15,17-18,28-31H,16,19-27,45H2,(H,46,51)
InChIKeyLIXCTIGAZSHNOH-UHFFFAOYSA-N
MW801.00 g/mol
LogP6.02
Rot. Bonds12

About N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine

N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine (PubChem CID 143572548) has the molecular formula C44H44N14S and a molecular weight of 801.00 g/mol. Its IUPAC name is N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine
PubChem CID143572548
Molecular FormulaC44H44N14S
Molecular Weight801.00 g/mol
Exact Mass800.36
IUPAC NameN'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCN(c3ncccn3)CC2)nnc1-c1ccc(-c2cnc(N3CCN(c4cc(Sc5ccccc5)c(-c5ccccc5)nn4)CC3)nc2)cc1
InChIInChI=1S/C44H44N14S/c45-16-19-46-37-28-39(55-20-24-57(25-21-55)43-47-17-7-18-48-43)51-53-41(37)34-14-12-32(13-15-34)35-30-49-44(50-31-35)58-26-22-56(23-27-58)40-29-38(59-36-10-5-2-6-11-36)42(54-52-40)33-8-3-1-4-9-33/h1-15,17-18,28-31H,16,19-27,45H2,(H,46,51)
InChIKeyLIXCTIGAZSHNOH-UHFFFAOYSA-N
XLogP6.02
TPSA154.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine (CID 143572548) is N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine is NCCNc1cc(N2CCN(c3ncccn3)CC2)nnc1-c1ccc(-c2cnc(N3CCN(c4cc(Sc5ccccc5)c(-c5ccccc5)nn4)CC3)nc2)cc1.
What is the InChIKey of N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine?
The InChIKey is LIXCTIGAZSHNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N14S/c45-16-19-46-37-28-39(55-20-24-57(25-21-55)43-47-17-7-18-48-43)51-53-41(37)34-14-12-32(13-15-34)35-30-49-44(50-31-35)58-26-22-56(23-27-58)40-29-38(59-36-10-5-2-6-11-36)42(54-52-40)33-8-3-1-4-9-33/h1-15,17-18,28-31H,16,19-27,45H2,(H,46,51).
What are the key properties of N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine?
N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine has a molecular weight of 801.00 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[2-[4-(6-phenyl-5-phenylsulfanylpyridazin-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 143572548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).