N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide

C28H41F3N6O3S — CID 58200925

IUPACN-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C28H41F3N6O3S/c1-6-19-15-23(26(40-4)17-25(19)37-13-11-35(2)12-14-37)34-27-32-18-21(28(29,30)31)22(33-27)16-20-9-7-8-10-24(20)36(3)41(5,38)39/h15,17-18,20,24H,6-14,16H2,1-5H3,(H,32,33,34)/t20-,24+/m0/s1
InChIKeyPGHDPBAPWZKUHO-GBXCKJPGSA-N
MW598.74 g/mol
LogP4.55
Rot. Bonds9

About N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide

N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 58200925) has the molecular formula C28H41F3N6O3S and a molecular weight of 598.74 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID58200925
Molecular FormulaC28H41F3N6O3S
Molecular Weight598.74 g/mol
Exact Mass598.29
IUPAC NameN-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C28H41F3N6O3S/c1-6-19-15-23(26(40-4)17-25(19)37-13-11-35(2)12-14-37)34-27-32-18-21(28(29,30)31)22(33-27)16-20-9-7-8-10-24(20)36(3)41(5,38)39/h15,17-18,20,24H,6-14,16H2,1-5H3,(H,32,33,34)/t20-,24+/m0/s1
InChIKeyPGHDPBAPWZKUHO-GBXCKJPGSA-N
XLogP4.55
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
Syn-dfci-00114
CID 155804523
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475704
5-chloro-4-(1-ethylsulfonylindol-3-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 154934163
N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335810
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57335814
2-(2-(2-(2-((2-Methoxy-4-(piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60148563
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120326
5-chloro-2-N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120339
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390147
5-(difluoromethoxy)-2-N-[5-methyl-2-propan-2-yloxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145740871

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide (CID 58200925) is N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide is CCc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCCC[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is PGHDPBAPWZKUHO-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H41F3N6O3S/c1-6-19-15-23(26(40-4)17-25(19)37-13-11-35(2)12-14-37)34-27-32-18-21(28(29,30)31)22(33-27)16-20-9-7-8-10-24(20)36(3)41(5,38)39/h15,17-18,20,24H,6-14,16H2,1-5H3,(H,32,33,34)/t20-,24+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 598.74 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58200925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).