tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate

C26H34FN7O4S — CID 171406329

IUPACtert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(CF)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C26H34FN7O4S/c1-17(31-25(35)38-26(2,3)4)18-9-11-21(12-10-18)32-24-30-16-20(14-27)22(33-24)29-15-19-8-7-13-28-23(19)34(5)39(6,36)37/h7-13,16-17H,14-15H2,1-6H3,(H,31,35)(H2,29,30,32,33)/t17-/m1/s1
InChIKeyFOBCDSVJIROMCS-QGZVFWFLSA-N
MW559.67 g/mol
LogP4.68
Rot. Bonds10

About tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate (PubChem CID 171406329) has the molecular formula C26H34FN7O4S and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
PubChem CID171406329
Molecular FormulaC26H34FN7O4S
Molecular Weight559.67 g/mol
Exact Mass559.24
IUPAC Nametert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(CF)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C26H34FN7O4S/c1-17(31-25(35)38-26(2,3)4)18-9-11-21(12-10-18)32-24-30-16-20(14-27)22(33-24)29-15-19-8-7-13-28-23(19)34(5)39(6,36)37/h7-13,16-17H,14-15H2,1-6H3,(H,31,35)(H2,29,30,32,33)/t17-/m1/s1
InChIKeyFOBCDSVJIROMCS-QGZVFWFLSA-N
XLogP4.68
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
CID 162586721
CID 162586721
[2,4-dimethyl-3-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]oxy-hydroxy-oxophosphanium
CID 162622263
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 168876522
N-methyl-N-[3-[[[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 59606273
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
N-(1-hydroxy-2-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174221781
tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate
CID 78121467
N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine
CID 143813295
(2-ethylphenyl)-[[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 67254827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate (CID 171406329) is tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Nc2ncc(CF)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
The InChIKey is FOBCDSVJIROMCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34FN7O4S/c1-17(31-25(35)38-26(2,3)4)18-9-11-21(12-10-18)32-24-30-16-20(14-27)22(33-24)29-15-19-8-7-13-28-23(19)34(5)39(6,36)37/h7-13,16-17H,14-15H2,1-6H3,(H,31,35)(H2,29,30,32,33)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 559.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[[5-(fluoromethyl)-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 171406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).