N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C48H48F6N16 — CID 123724705

IUPACN-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ncncc1C(F)(F)F)C1CCN(c2nnc(-c3cc(-c4cc(C(F)(F)F)c(CN(C)C5CCN(c6nnc(-c7ccnn7C)c7ccccc67)CC5)nn4)nn3C)c3ccccc23)CC1
InChIInChI=1S/C48H48F6N16/c1-65(26-39-36(48(52,53)54)25-55-28-56-39)29-14-19-70(20-15-29)46-34-12-8-6-10-32(34)44(61-63-46)42-24-38(64-68(42)4)37-23-35(47(49,50)51)40(59-58-37)27-66(2)30-16-21-69(22-17-30)45-33-11-7-5-9-31(33)43(60-62-45)41-13-18-57-67(41)3/h5-13,18,23-25,28-30H,14-17,19-22,26-27H2,1-4H3
InChIKeyJVEXKFPUDADEBL-UHFFFAOYSA-N
MW963.01 g/mol
LogP7.86
Rot. Bonds11

About N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 123724705) has the molecular formula C48H48F6N16 and a molecular weight of 963.01 g/mol. Its IUPAC name is N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID123724705
Molecular FormulaC48H48F6N16
Molecular Weight963.01 g/mol
Exact Mass962.42
IUPAC NameN-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ncncc1C(F)(F)F)C1CCN(c2nnc(-c3cc(-c4cc(C(F)(F)F)c(CN(C)C5CCN(c6nnc(-c7ccnn7C)c7ccccc67)CC5)nn4)nn3C)c3ccccc23)CC1
InChIInChI=1S/C48H48F6N16/c1-65(26-39-36(48(52,53)54)25-55-28-56-39)29-14-19-70(20-15-29)46-34-12-8-6-10-32(34)44(61-63-46)42-24-38(64-68(42)4)37-23-35(47(49,50)51)40(59-58-37)27-66(2)30-16-21-69(22-17-30)45-33-11-7-5-9-31(33)43(60-62-45)41-13-18-57-67(41)3/h5-13,18,23-25,28-30H,14-17,19-22,26-27H2,1-4H3
InChIKeyJVEXKFPUDADEBL-UHFFFAOYSA-N
XLogP7.86
TPSA151.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.01
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine with MolForge

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Related Compounds

Tt-301
CID 54576073
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087
1-Phenyl-4-[4-[phenyl(2-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011482
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094
2-(4-methylpiperazin-1-yl)-6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11513279
6-phenyl-2-(piperidin-1-yl)-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11542208
N,N-dimethyl-1-(6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidin-2-yl)piperidin-4-amine
CID 11549174
2-(4-(1-methylazetidin-3-yl)piperazin-1-yl)-6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11607451

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 123724705) is N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ncncc1C(F)(F)F)C1CCN(c2nnc(-c3cc(-c4cc(C(F)(F)F)c(CN(C)C5CCN(c6nnc(-c7ccnn7C)c7ccccc67)CC5)nn4)nn3C)c3ccccc23)CC1.
What is the InChIKey of N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is JVEXKFPUDADEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F6N16/c1-65(26-39-36(48(52,53)54)25-55-28-56-39)29-14-19-70(20-15-29)46-34-12-8-6-10-32(34)44(61-63-46)42-24-38(64-68(42)4)37-23-35(47(49,50)51)40(59-58-37)27-66(2)30-16-21-69(22-17-30)45-33-11-7-5-9-31(33)43(60-62-45)41-13-18-57-67(41)3/h5-13,18,23-25,28-30H,14-17,19-22,26-27H2,1-4H3.
What are the key properties of N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 963.01 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[6-[1-methyl-5-[4-[4-[methyl-[[5-(trifluoromethyl)pyrimidin-4-yl]methyl]amino]piperidin-1-yl]phthalazin-1-yl]pyrazol-3-yl]-4-(trifluoromethyl)pyridazin-3-yl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 123724705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).