2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide

C30H39F3N8O4S — CID 46205020

IUPAC2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H39F3N8O4S/c1-20-7-8-21(25(15-20)39(4)46(6,43)44)17-34-28-23(30(31,32)33)18-35-29(37-28)36-24-10-9-22(16-26(24)45-5)41-13-11-40(12-14-41)19-27(42)38(2)3/h7-10,15-16,18H,11-14,17,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyTZAQBJPSCHWANK-UHFFFAOYSA-N
MW664.76 g/mol
LogP3.77
Rot. Bonds11

About 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 46205020) has the molecular formula C30H39F3N8O4S and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID46205020
Molecular FormulaC30H39F3N8O4S
Molecular Weight664.76 g/mol
Exact Mass664.28
IUPAC Name2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H39F3N8O4S/c1-20-7-8-21(25(15-20)39(4)46(6,43)44)17-34-28-23(30(31,32)33)18-35-29(37-28)36-24-10-9-22(16-26(24)45-5)41-13-11-40(12-14-41)19-27(42)38(2)3/h7-10,15-16,18H,11-14,17,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyTZAQBJPSCHWANK-UHFFFAOYSA-N
XLogP3.77
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 46205020) is 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide is COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is TZAQBJPSCHWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O4S/c1-20-7-8-21(25(15-20)39(4)46(6,43)44)17-34-28-23(30(31,32)33)18-35-29(37-28)36-24-10-9-22(16-26(24)45-5)41-13-11-40(12-14-41)19-27(42)38(2)3/h7-10,15-16,18H,11-14,17,19H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 664.76 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 46205020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).