N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C29H30F6N8O3 — CID 121280206

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(C)nc4cc(OC(F)(F)F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H30F6N8O3/c1-7-25(44)38-20-13-21(24(45-6)14-23(20)42(5)11-10-41(3)4)39-27-36-15-18(28(30,31)32)26(40-27)43-16(2)37-19-12-17(8-9-22(19)43)46-29(33,34)35/h7-9,12-15H,1,10-11H2,2-6H3,(H,38,44)(H,36,39,40)
InChIKeyYSVCHXCTWCTWAX-UHFFFAOYSA-N
MW652.60 g/mol
LogP5.92
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121280206) has the molecular formula C29H30F6N8O3 and a molecular weight of 652.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID121280206
Molecular FormulaC29H30F6N8O3
Molecular Weight652.60 g/mol
Exact Mass652.23
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(C)nc4cc(OC(F)(F)F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H30F6N8O3/c1-7-25(44)38-20-13-21(24(45-6)14-23(20)42(5)11-10-41(3)4)39-27-36-15-18(28(30,31)32)26(40-27)43-16(2)37-19-12-17(8-9-22(19)43)46-29(33,34)35/h7-9,12-15H,1,10-11H2,2-6H3,(H,38,44)(H,36,39,40)
InChIKeyYSVCHXCTWCTWAX-UHFFFAOYSA-N
XLogP5.92
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121280206) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(C)nc4cc(OC(F)(F)F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YSVCHXCTWCTWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N8O3/c1-7-25(44)38-20-13-21(24(45-6)14-23(20)42(5)11-10-41(3)4)39-27-36-15-18(28(30,31)32)26(40-27)43-16(2)37-19-12-17(8-9-22(19)43)46-29(33,34)35/h7-9,12-15H,1,10-11H2,2-6H3,(H,38,44)(H,36,39,40).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 652.60 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121280206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).