N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H35F3N8O3 — CID 126670444

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35F3N8O3/c1-8-26(42)35-20-15-21(25(44-7)16-24(20)39(6)14-13-38(4)5)36-28-34-17-19(30(31,32)33)27(37-28)41-23-12-10-9-11-22(23)40(18(2)3)29(41)43/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,42)(H,34,36,37)
InChIKeyLDOFOOMLAKPPSW-UHFFFAOYSA-N
MW612.66 g/mol
LogP5.06
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126670444) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-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-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID126670444
Molecular FormulaC30H35F3N8O3
Molecular Weight612.66 g/mol
Exact Mass612.28
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35F3N8O3/c1-8-26(42)35-20-15-21(25(44-7)16-24(20)39(6)14-13-38(4)5)36-28-34-17-19(30(31,32)33)27(37-28)41-23-12-10-9-11-22(23)40(18(2)3)29(41)43/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,42)(H,34,36,37)
InChIKeyLDOFOOMLAKPPSW-UHFFFAOYSA-N
XLogP5.06
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-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-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126670444) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-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-oxo-3-propan-2-ylbenzimidazol-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-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LDOFOOMLAKPPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-8-26(42)35-20-15-21(25(44-7)16-24(20)39(6)14-13-38(4)5)36-28-34-17-19(30(31,32)33)27(37-28)41-23-12-10-9-11-22(23)40(18(2)3)29(41)43/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,42)(H,34,36,37).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 612.66 g/mol, XLogP of 5.06, 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-oxo-3-propan-2-ylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126670444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).