N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C32H41F3N8O5S — CID 46205676

IUPACN-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H41F3N8O5S/c1-22-5-6-23(27(17-22)40(2)49(4,45)46)19-36-30-25(32(33,34)35)20-37-31(39-30)38-26-8-7-24(18-28(26)47-3)42-11-9-41(10-12-42)21-29(44)43-13-15-48-16-14-43/h5-8,17-18,20H,9-16,19,21H2,1-4H3,(H2,36,37,38,39)
InChIKeyLGMVTFFRCIVPIH-UHFFFAOYSA-N
MW706.79 g/mol
LogP3.54
Rot. Bonds11

About N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46205676) has the molecular formula C32H41F3N8O5S and a molecular weight of 706.79 g/mol. Its IUPAC name is N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46205676
Molecular FormulaC32H41F3N8O5S
Molecular Weight706.79 g/mol
Exact Mass706.29
IUPAC NameN-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H41F3N8O5S/c1-22-5-6-23(27(17-22)40(2)49(4,45)46)19-36-30-25(32(33,34)35)20-37-31(39-30)38-26-8-7-24(18-28(26)47-3)42-11-9-41(10-12-42)21-29(44)43-13-15-48-16-14-43/h5-8,17-18,20H,9-16,19,21H2,1-4H3,(H2,36,37,38,39)
InChIKeyLGMVTFFRCIVPIH-UHFFFAOYSA-N
XLogP3.54
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

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CID 118475666

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46205676) is N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is LGMVTFFRCIVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N8O5S/c1-22-5-6-23(27(17-22)40(2)49(4,45)46)19-36-30-25(32(33,34)35)20-37-31(39-30)38-26-8-7-24(18-28(26)47-3)42-11-9-41(10-12-42)21-29(44)43-13-15-48-16-14-43/h5-8,17-18,20H,9-16,19,21H2,1-4H3,(H2,36,37,38,39).
What are the key properties of N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 706.79 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[2-methoxy-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46205676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).