N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C30H32F3N7O2 — CID 121280358

IUPACN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32F3N7O2/c1-5-27(41)35-23-16-24(26(42-30(31,32)33)17-25(23)39(4)15-14-38(2)3)37-29-34-12-11-22(36-29)21-18-40-13-7-9-19-8-6-10-20(21)28(19)40/h5-6,8,10-12,16-18H,1,7,9,13-15H2,2-4H3,(H,35,41)(H,34,36,37)
InChIKeyLTJAAWIEFIBJIB-UHFFFAOYSA-N
MW579.63 g/mol
LogP5.81
Rot. Bonds10

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280358) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID121280358
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32F3N7O2/c1-5-27(41)35-23-16-24(26(42-30(31,32)33)17-25(23)39(4)15-14-38(2)3)37-29-34-12-11-22(36-29)21-18-40-13-7-9-19-8-6-10-20(21)28(19)40/h5-6,8,10-12,16-18H,1,7,9,13-15H2,2-4H3,(H,35,41)(H,34,36,37)
InChIKeyLTJAAWIEFIBJIB-UHFFFAOYSA-N
XLogP5.81
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280358) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is LTJAAWIEFIBJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-5-27(41)35-23-16-24(26(42-30(31,32)33)17-25(23)39(4)15-14-38(2)3)37-29-34-12-11-22(36-29)21-18-40-13-7-9-19-8-6-10-20(21)28(19)40/h5-6,8,10-12,16-18H,1,7,9,13-15H2,2-4H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 579.63 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).