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

C31H31F3N8O2 — CID 121280245

IUPACN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H31F3N8O2/c1-5-27(43)37-23-14-24(26(44-31(32,33)34)15-25(23)41(4)13-12-40(2)3)38-30-36-17-20(16-35)28(39-30)22-18-42-11-7-9-19-8-6-10-21(22)29(19)42/h5-6,8,10,14-15,17-18H,1,7,9,11-13H2,2-4H3,(H,37,43)(H,36,38,39)
InChIKeyNEOTTZLAIABGKU-UHFFFAOYSA-N
MW604.64 g/mol
LogP5.68
Rot. Bonds10

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyanopyrimidin-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280245) has the molecular formula C31H31F3N8O2 and a molecular weight of 604.64 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)-5-cyanopyrimidin-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID121280245
Molecular FormulaC31H31F3N8O2
Molecular Weight604.64 g/mol
Exact Mass604.25
IUPAC NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H31F3N8O2/c1-5-27(43)37-23-14-24(26(44-31(32,33)34)15-25(23)41(4)13-12-40(2)3)38-30-36-17-20(16-35)28(39-30)22-18-42-11-7-9-19-8-6-10-21(22)29(19)42/h5-6,8,10,14-15,17-18H,1,7,9,11-13H2,2-4H3,(H,37,43)(H,36,38,39)
InChIKeyNEOTTZLAIABGKU-UHFFFAOYSA-N
XLogP5.68
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.68
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-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyanopyrimidin-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)-5-cyanopyrimidin-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280245) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-cyanopyrimidin-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)-5-cyanopyrimidin-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is NEOTTZLAIABGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O2/c1-5-27(43)37-23-14-24(26(44-31(32,33)34)15-25(23)41(4)13-12-40(2)3)38-30-36-17-20(16-35)28(39-30)22-18-42-11-7-9-19-8-6-10-21(22)29(19)42/h5-6,8,10,14-15,17-18H,1,7,9,11-13H2,2-4H3,(H,37,43)(H,36,38,39).
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)-5-cyanopyrimidin-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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 604.64 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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)-5-cyanopyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).