N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine

C48H41ClFN13 — CID 143226018

IUPACN-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine
SMILESFc1ccc(-c2cc(N3CCN(c4ncccn4)CC3)nnc2-c2cccc(-c3cnc(N4CCN(c5cc(Nc6ccc(Cl)cc6)c(-c6ccccc6)nn5)CC4)nc3)c2)cc1
InChIInChI=1S/C48H41ClFN13/c49-38-12-16-40(17-13-38)55-42-30-44(57-59-46(42)34-6-2-1-3-7-34)61-22-26-63(27-23-61)48-53-31-37(32-54-48)35-8-4-9-36(28-35)45-41(33-10-14-39(50)15-11-33)29-43(56-58-45)60-20-24-62(25-21-60)47-51-18-5-19-52-47/h1-19,28-32H,20-27H2,(H,55,57)
InChIKeyMYVNJZMNVILUTR-UHFFFAOYSA-N
MW854.40 g/mol
LogP8.70
Rot. Bonds10

About N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine

N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine (PubChem CID 143226018) has the molecular formula C48H41ClFN13 and a molecular weight of 854.40 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine
PubChem CID143226018
Molecular FormulaC48H41ClFN13
Molecular Weight854.40 g/mol
Exact Mass853.33
IUPAC NameN-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine
SMILESFc1ccc(-c2cc(N3CCN(c4ncccn4)CC3)nnc2-c2cccc(-c3cnc(N4CCN(c5cc(Nc6ccc(Cl)cc6)c(-c6ccccc6)nn5)CC4)nc3)c2)cc1
InChIInChI=1S/C48H41ClFN13/c49-38-12-16-40(17-13-38)55-42-30-44(57-59-46(42)34-6-2-1-3-7-34)61-22-26-63(27-23-61)48-53-31-37(32-54-48)35-8-4-9-36(28-35)45-41(33-10-14-39(50)15-11-33)29-43(56-58-45)60-20-24-62(25-21-60)47-51-18-5-19-52-47/h1-19,28-32H,20-27H2,(H,55,57)
InChIKeyMYVNJZMNVILUTR-UHFFFAOYSA-N
XLogP8.70
TPSA128.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.40
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine with MolForge

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Related Compounds

US20240018122, Example 167
CID 171034415
US11420970, Example 249
CID 156073197
4-(3-chlorophenyl)-N-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propyl)pyridazino[4,5-b]indolizin-1-amine
CID 46884096
2-N-(4-chlorophenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 163404084
2-(5-Chloro-2-fluorophenyl)-4-[5-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-3-pyridinyl]-1,8-naphthyridine
CID 53346054
6-[4-[6-(3-Chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridin-3-amine
CID 57761380
8-(2-chloro-4-fluorophenyl)-N-[1-(6-methylpyridazin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58397981
6-chloro-8-(3,4-difluorophenyl)-N-[1-(6-methylpyridazin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398070
8-(2-chloro-4-fluorophenyl)-6-methyl-N-[1-(6-methylpyridazin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58398086
N-(4-chlorophenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-c]pyridazin-4-amine
CID 58945576
N-(5-chloropyridin-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-c]pyridazin-4-amine
CID 58945584
7-(3-chloropyridin-2-yl)-N-[5-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-c]pyridazin-4-amine
CID 58945611

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine (CID 143226018) is N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine is Fc1ccc(-c2cc(N3CCN(c4ncccn4)CC3)nnc2-c2cccc(-c3cnc(N4CCN(c5cc(Nc6ccc(Cl)cc6)c(-c6ccccc6)nn5)CC4)nc3)c2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine?
The InChIKey is MYVNJZMNVILUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41ClFN13/c49-38-12-16-40(17-13-38)55-42-30-44(57-59-46(42)34-6-2-1-3-7-34)61-22-26-63(27-23-61)48-53-31-37(32-54-48)35-8-4-9-36(28-35)45-41(33-10-14-39(50)15-11-33)29-43(56-58-45)60-20-24-62(25-21-60)47-51-18-5-19-52-47/h1-19,28-32H,20-27H2,(H,55,57).
What are the key properties of N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine?
N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine has a molecular weight of 854.40 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[4-[5-[3-[4-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-3-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-3-phenylpyridazin-4-amine is sourced from PubChem (CID 143226018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).