N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

C29H36F3N7O4S — CID 46205019

IUPACN-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O4S/c1-19-5-6-20(25(13-19)37(2)44(4,40)41)15-33-27-23(29(30,31)32)16-34-28(36-27)35-24-8-7-21(14-26(24)42-3)38-9-11-39(12-10-38)22-17-43-18-22/h5-8,13-14,16,22H,9-12,15,17-18H2,1-4H3,(H2,33,34,35,36)
InChIKeySQICEXQAAHURGN-UHFFFAOYSA-N
MW635.71 g/mol
LogP4.08
Rot. Bonds10

About N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 46205019) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID46205019
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC NameN-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O4S/c1-19-5-6-20(25(13-19)37(2)44(4,40)41)15-33-27-23(29(30,31)32)16-34-28(36-27)35-24-8-7-21(14-26(24)42-3)38-9-11-39(12-10-38)22-17-43-18-22/h5-8,13-14,16,22H,9-12,15,17-18H2,1-4H3,(H2,33,34,35,36)
InChIKeySQICEXQAAHURGN-UHFFFAOYSA-N
XLogP4.08
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 46205019) is N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)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-(oxetan-3-yl)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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C3COC3)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-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is SQICEXQAAHURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-19-5-6-20(25(13-19)37(2)44(4,40)41)15-33-27-23(29(30,31)32)16-34-28(36-27)35-24-8-7-21(14-26(24)42-3)38-9-11-39(12-10-38)22-17-43-18-22/h5-8,13-14,16,22H,9-12,15,17-18H2,1-4H3,(H2,33,34,35,36).
What are the key properties of N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 635.71 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46205019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).