N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C32H30F6N8O2 — CID 121280240

IUPACN-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn4c5c(c(C#N)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C32H30F6N8O2/c1-5-27(47)41-23-13-24(26(48-32(36,37)38)14-25(23)45(4)12-11-44(2)3)42-30-40-16-22(31(33,34)35)28(43-30)21-17-46-10-6-7-19-18(15-39)8-9-20(21)29(19)46/h5,8-9,13-14,16-17H,1,6-7,10-12H2,2-4H3,(H,41,47)(H,40,42,43)
InChIKeyHQGHIXQFKIMGEQ-UHFFFAOYSA-N
MW672.63 g/mol
LogP6.70
Rot. Bonds10

About N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280240) has the molecular formula C32H30F6N8O2 and a molecular weight of 672.63 g/mol. Its IUPAC name is N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID121280240
Molecular FormulaC32H30F6N8O2
Molecular Weight672.63 g/mol
Exact Mass672.24
IUPAC NameN-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn4c5c(c(C#N)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C32H30F6N8O2/c1-5-27(47)41-23-13-24(26(48-32(36,37)38)14-25(23)45(4)12-11-44(2)3)42-30-40-16-22(31(33,34)35)28(43-30)21-17-46-10-6-7-19-18(15-39)8-9-20(21)29(19)46/h5,8-9,13-14,16-17H,1,6-7,10-12H2,2-4H3,(H,41,47)(H,40,42,43)
InChIKeyHQGHIXQFKIMGEQ-UHFFFAOYSA-N
XLogP6.70
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.63
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)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-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280240) is N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn4c5c(c(C#N)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is HQGHIXQFKIMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N8O2/c1-5-27(47)41-23-13-24(26(48-32(36,37)38)14-25(23)45(4)12-11-44(2)3)42-30-40-16-22(31(33,34)35)28(43-30)21-17-46-10-6-7-19-18(15-39)8-9-20(21)29(19)46/h5,8-9,13-14,16-17H,1,6-7,10-12H2,2-4H3,(H,41,47)(H,40,42,43).
What are the key properties of N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 672.63 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(7-cyano-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).