N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine

C20H20FN7OS — CID 143813295

IUPACN-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine
SMILESCc1nc2ccc(Nc3ncc(CF)c(NCc4cccnc4N(C)S)n3)cc2o1
InChIInChI=1S/C20H20FN7OS/c1-12-25-16-6-5-15(8-17(16)29-12)26-20-24-11-14(9-21)18(27-20)23-10-13-4-3-7-22-19(13)28(2)30/h3-8,11,30H,9-10H2,1-2H3,(H2,23,24,26,27)
InChIKeyLKRNRIXFCMYQND-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.43
Rot. Bonds7

About N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine

N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine (PubChem CID 143813295) has the molecular formula C20H20FN7OS and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine
PubChem CID143813295
Molecular FormulaC20H20FN7OS
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC NameN-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine
SMILESCc1nc2ccc(Nc3ncc(CF)c(NCc4cccnc4N(C)S)n3)cc2o1
InChIInChI=1S/C20H20FN7OS/c1-12-25-16-6-5-15(8-17(16)29-12)26-20-24-11-14(9-21)18(27-20)23-10-13-4-3-7-22-19(13)28(2)30/h3-8,11,30H,9-10H2,1-2H3,(H2,23,24,26,27)
InChIKeyLKRNRIXFCMYQND-UHFFFAOYSA-N
XLogP4.43
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
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
2-(1-benzofuran-5-ylamino)-4-[[2-[methyl(sulfino)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 143813281
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-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
CID 162545702
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-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727
N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115205626
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine?
The IUPAC name of N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine (CID 143813295) is N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine.
What is the SMILES notation for N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine?
The canonical SMILES for N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine is Cc1nc2ccc(Nc3ncc(CF)c(NCc4cccnc4N(C)S)n3)cc2o1.
What is the InChIKey of N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine?
The InChIKey is LKRNRIXFCMYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7OS/c1-12-25-16-6-5-15(8-17(16)29-12)26-20-24-11-14(9-21)18(27-20)23-10-13-4-3-7-22-19(13)28(2)30/h3-8,11,30H,9-10H2,1-2H3,(H2,23,24,26,27).
What are the key properties of N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine?
N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine has a molecular weight of 425.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-(fluoromethyl)-2-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylthiohydroxylamine is sourced from PubChem (CID 143813295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).