N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide

C30H45F3N6O3S — CID 58200982

IUPACN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H45F3N6O3S/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36)/t21-,25+/m0/s1
InChIKeyYALKELVTSBWDRT-SQJMNOBHSA-N
MW626.79 g/mol
LogP5.47
Rot. Bonds8

About N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide

N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 58200982) has the molecular formula C30H45F3N6O3S and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID58200982
Molecular FormulaC30H45F3N6O3S
Molecular Weight626.79 g/mol
Exact Mass626.32
IUPAC NameN-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H45F3N6O3S/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36)/t21-,25+/m0/s1
InChIKeyYALKELVTSBWDRT-SQJMNOBHSA-N
XLogP5.47
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-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
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
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 72724724

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide (CID 58200982) is N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is YALKELVTSBWDRT-SQJMNOBHSA-N. The full InChI is InChI=1S/C30H45F3N6O3S/c1-20-16-24(27(42-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-8-9-11-25(21)37(5)43(7,40)41/h16,18-19,21,25H,8-15,17H2,1-7H3,(H,34,35,36)/t21-,25+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide?
N-[(1R,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 626.79 g/mol, XLogP of 5.47, 8 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-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).