N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

C30H38F3N7O3S — CID 67221422

IUPACN-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3Cc4ccccc4[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H38F3N7O3S/c1-6-19-15-23(26(43-4)17-25(19)40-13-11-38(2)12-14-40)36-29-34-18-22(30(31,32)33)28(37-29)35-24-16-20-9-7-8-10-21(20)27(24)39(3)44(5,41)42/h7-10,15,17-18,24,27H,6,11-14,16H2,1-5H3,(H2,34,35,36,37)/t24-,27-/m1/s1
InChIKeyIHXGQJPKQVBRDK-SHQCIBLASA-N
MW633.74 g/mol
LogP4.53
Rot. Bonds9

About N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (PubChem CID 67221422) has the molecular formula C30H38F3N7O3S and a molecular weight of 633.74 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
PubChem CID67221422
Molecular FormulaC30H38F3N7O3S
Molecular Weight633.74 g/mol
Exact Mass633.27
IUPAC NameN-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
SMILESCCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3Cc4ccccc4[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H38F3N7O3S/c1-6-19-15-23(26(43-4)17-25(19)40-13-11-38(2)12-14-40)36-29-34-18-22(30(31,32)33)28(37-29)35-24-16-20-9-7-8-10-21(20)27(24)39(3)44(5,41)42/h7-10,15,17-18,24,27H,6,11-14,16H2,1-5H3,(H2,34,35,36,37)/t24-,27-/m1/s1
InChIKeyIHXGQJPKQVBRDK-SHQCIBLASA-N
XLogP4.53
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 77477473
3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 89472781
2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
N-[(1S,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286662
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 89472779
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755
4-methoxy-3-[[4-[[(1S,2S)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58286687
N-[(1S,2S)-2-[[2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286626
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58450928
5-bromo-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167682792
N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286680

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (CID 67221422) is N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is CCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3Cc4ccccc4[C@H]3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The InChIKey is IHXGQJPKQVBRDK-SHQCIBLASA-N. The full InChI is InChI=1S/C30H38F3N7O3S/c1-6-19-15-23(26(43-4)17-25(19)40-13-11-38(2)12-14-40)36-29-34-18-22(30(31,32)33)28(37-29)35-24-16-20-9-7-8-10-21(20)27(24)39(3)44(5,41)42/h7-10,15,17-18,24,27H,6,11-14,16H2,1-5H3,(H2,34,35,36,37)/t24-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide has a molecular weight of 633.74 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 67221422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).