N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide

C27H37F3N8O5S — CID 141454073

IUPACN-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1
InChIInChI=1S/C27H37F3N8O5S/c1-37(2)10-11-38(3)22-15-24(42-5)21(14-19(22)31)34-25-18(27(28,29)30)16-32-26(36-25)35-20-8-7-17(13-23(20)41-4)43-12-9-33-44(6,39)40/h7-8,13-16,33H,9-12,31H2,1-6H3,(H2,32,34,35,36)
InChIKeyHCBZUDYALPEIIZ-UHFFFAOYSA-N
MW642.71 g/mol
LogP3.51
Rot. Bonds15

About N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide

N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 141454073) has the molecular formula C27H37F3N8O5S and a molecular weight of 642.71 g/mol. Its IUPAC name is N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
PubChem CID141454073
Molecular FormulaC27H37F3N8O5S
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC NameN-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1
InChIInChI=1S/C27H37F3N8O5S/c1-37(2)10-11-38(3)22-15-24(42-5)21(14-19(22)31)34-25-18(27(28,29)30)16-32-26(36-25)35-20-8-7-17(13-23(20)41-4)43-12-9-33-44(6,39)40/h7-8,13-16,33H,9-12,31H2,1-6H3,(H2,32,34,35,36)
InChIKeyHCBZUDYALPEIIZ-UHFFFAOYSA-N
XLogP3.51
TPSA156.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454082
N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454103
4-N-(4-fluoro-2-methoxy-5-nitrophenyl)-2-N-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141454112
N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 130340337
2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol
CID 155174434
4-N-[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
CID 151481328
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-[6-methoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 178090269
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141454069
tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087
1-N-[2-(dimethylamino)ethyl]-4-N-[4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]-1-N-methyl-5-(2,2,2-trifluoroethoxy)benzene-1,2,4-triamine
CID 178172933
1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 155680303

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide (CID 141454073) is N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is COc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)n1.
What is the InChIKey of N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The InChIKey is HCBZUDYALPEIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N8O5S/c1-37(2)10-11-38(3)22-15-24(42-5)21(14-19(22)31)34-25-18(27(28,29)30)16-32-26(36-25)35-20-8-7-17(13-23(20)41-4)43-12-9-33-44(6,39)40/h7-8,13-16,33H,9-12,31H2,1-6H3,(H2,32,34,35,36).
What are the key properties of N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 642.71 g/mol, XLogP of 3.51, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 141454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).