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

C27H35F3N8O7S — CID 141454082

IUPACN-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1
InChIInChI=1S/C27H35F3N8O7S/c1-36(2)10-11-37(3)21-15-24(44-5)20(14-22(21)38(39)40)33-25-18(27(28,29)30)16-31-26(35-25)34-19-8-7-17(13-23(19)43-4)45-12-9-32-46(6,41)42/h7-8,13-16,32H,9-12H2,1-6H3,(H2,31,33,34,35)
InChIKeyZAFOKKKTDWRGDS-UHFFFAOYSA-N
MW672.69 g/mol
LogP3.83
Rot. Bonds16

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

N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 141454082) has the molecular formula C27H35F3N8O7S and a molecular weight of 672.69 g/mol. Its IUPAC name is N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
PubChem CID141454082
Molecular FormulaC27H35F3N8O7S
Molecular Weight672.69 g/mol
Exact Mass672.23
IUPAC NameN-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
SMILESCOc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1
InChIInChI=1S/C27H35F3N8O7S/c1-36(2)10-11-37(3)21-15-24(44-5)20(14-22(21)38(39)40)33-25-18(27(28,29)30)16-31-26(35-25)34-19-8-7-17(13-23(19)43-4)45-12-9-32-46(6,41)42/h7-8,13-16,32H,9-12H2,1-6H3,(H2,31,33,34,35)
InChIKeyZAFOKKKTDWRGDS-UHFFFAOYSA-N
XLogP3.83
TPSA173.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
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
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 171500385
2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol
CID 155624429
2-[4-chloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol
CID 147570438
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 130340337

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The IUPAC name of 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) is N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is COc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1.
What is the InChIKey of N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
The InChIKey is ZAFOKKKTDWRGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N8O7S/c1-36(2)10-11-37(3)21-15-24(44-5)20(14-22(21)38(39)40)33-25-18(27(28,29)30)16-31-26(35-25)34-19-8-7-17(13-23(19)43-4)45-12-9-32-46(6,41)42/h7-8,13-16,32H,9-12H2,1-6H3,(H2,31,33,34,35).
What are the key properties of N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?
N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 672.69 g/mol, XLogP of 3.83, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 141454082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).