1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

C34H37F3N6O2 — CID 159478859

IUPAC1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1CN1CCN(C)CC1
InChIInChI=1S/C34H37F3N6O2/c1-24-4-9-28(22-27(24)23-43-18-16-41(2)17-19-43)39-33-38-15-14-32(40-33)42(3)29-10-5-25(6-11-29)20-30(44)21-26-7-12-31(13-8-26)45-34(35,36)37/h4-15,22H,16-21,23H2,1-3H3,(H,38,39,40)
InChIKeyLWSWGJKKOBJPFD-UHFFFAOYSA-N
MW618.70 g/mol
LogP6.30
Rot. Bonds11

About 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one

1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 159478859) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID159478859
Molecular FormulaC34H37F3N6O2
Molecular Weight618.70 g/mol
Exact Mass618.29
IUPAC Name1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1CN1CCN(C)CC1
InChIInChI=1S/C34H37F3N6O2/c1-24-4-9-28(22-27(24)23-43-18-16-41(2)17-19-43)39-33-38-15-14-32(40-33)42(3)29-10-5-25(6-11-29)20-30(44)21-26-7-12-31(13-8-26)45-34(35,36)37/h4-15,22H,16-21,23H2,1-3H3,(H,38,39,40)
InChIKeyLWSWGJKKOBJPFD-UHFFFAOYSA-N
XLogP6.30
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one with MolForge

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Related Compounds

4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
CID 159689692
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
CID 118899299
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456393
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69095446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one (CID 159478859) is 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is Cc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1CN1CCN(C)CC1.
What is the InChIKey of 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is LWSWGJKKOBJPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-24-4-9-28(22-27(24)23-43-18-16-41(2)17-19-43)39-33-38-15-14-32(40-33)42(3)29-10-5-25(6-11-29)20-30(44)21-26-7-12-31(13-8-26)45-34(35,36)37/h4-15,22H,16-21,23H2,1-3H3,(H,38,39,40).
What are the key properties of 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one?
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 618.70 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 159478859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).