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

C33H43F3N6O3S — CID 58286662

IUPACN-[(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
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H43F3N6O3S/c1-21-16-27(29(45-6)19-28(21)41-12-14-42(15-13-41)32(2,3)4)39-31-37-20-25(33(34,35)36)26(38-31)18-23-17-22-10-8-9-11-24(22)30(23)40(5)46(7,43)44/h8-11,16,19-20,23,30H,12-15,17-18H2,1-7H3,(H,37,38,39)/t23-,30-/m0/s1
InChIKeyYEFRYVNZKHVKPT-JHOBJCJYSA-N
MW660.81 g/mol
LogP5.82
Rot. Bonds8

About 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

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 (PubChem CID 58286662) has the molecular formula C33H43F3N6O3S and a molecular weight of 660.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58286662
Molecular FormulaC33H43F3N6O3S
Molecular Weight660.81 g/mol
Exact Mass660.31
IUPAC NameN-[(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
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H43F3N6O3S/c1-21-16-27(29(45-6)19-28(21)41-12-14-42(15-13-41)32(2,3)4)39-31-37-20-25(33(34,35)36)26(38-31)18-23-17-22-10-8-9-11-24(22)30(23)40(5)46(7,43)44/h8-11,16,19-20,23,30H,12-15,17-18H2,1-7H3,(H,37,38,39)/t23-,30-/m0/s1
InChIKeyYEFRYVNZKHVKPT-JHOBJCJYSA-N
XLogP5.82
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286680
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
2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide
CID 58286722
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
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
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
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
methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate
CID 58286668
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(C)(C)C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is YEFRYVNZKHVKPT-JHOBJCJYSA-N. The full InChI is InChI=1S/C33H43F3N6O3S/c1-21-16-27(29(45-6)19-28(21)41-12-14-42(15-13-41)32(2,3)4)39-31-37-20-25(33(34,35)36)26(38-31)18-23-17-22-10-8-9-11-24(22)30(23)40(5)46(7,43)44/h8-11,16,19-20,23,30H,12-15,17-18H2,1-7H3,(H,37,38,39)/t23-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 660.81 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58286662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).