N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide

C25H36F3N7O3S — CID 46916480

IUPACN-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C25H36F3N7O3S/c1-5-16-13-19(22(38-3)14-21(16)35-11-9-29-10-12-35)32-24-30-15-17(25(26,27)28)23(33-24)31-18-7-6-8-20(18)34(2)39(4,36)37/h13-15,18,20,29H,5-12H2,1-4H3,(H2,30,31,32,33)/t18-,20-/m1/s1
InChIKeyDAROODFYGRPJLK-UYAOXDASSA-N
MW571.67 g/mol
LogP3.44
Rot. Bonds9

About N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide

N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide (PubChem CID 46916480) has the molecular formula C25H36F3N7O3S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
PubChem CID46916480
Molecular FormulaC25H36F3N7O3S
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC NameN-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1
InChIInChI=1S/C25H36F3N7O3S/c1-5-16-13-19(22(38-3)14-21(16)35-11-9-29-10-12-35)32-24-30-15-17(25(26,27)28)23(33-24)31-18-7-6-8-20(18)34(2)39(4,36)37/h13-15,18,20,29H,5-12H2,1-4H3,(H2,30,31,32,33)/t18-,20-/m1/s1
InChIKeyDAROODFYGRPJLK-UYAOXDASSA-N
XLogP3.44
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide (CID 46916480) is N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide is CCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCNCC1.
What is the InChIKey of N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
The InChIKey is DAROODFYGRPJLK-UYAOXDASSA-N. The full InChI is InChI=1S/C25H36F3N7O3S/c1-5-16-13-19(22(38-3)14-21(16)35-11-9-29-10-12-35)32-24-30-15-17(25(26,27)28)23(33-24)31-18-7-6-8-20(18)34(2)39(4,36)37/h13-15,18,20,29H,5-12H2,1-4H3,(H2,30,31,32,33)/t18-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide?
N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide has a molecular weight of 571.67 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-(5-ethyl-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 46916480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).