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

C32H33F3N8O2 — CID 121280360

IUPACN-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(c(C(F)(F)F)ccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H33F3N8O2/c1-6-28(44)38-24-14-25(27(45-5)15-26(24)42(4)13-12-41(2)3)39-31-37-17-19(16-36)29(40-31)22-18-43-11-7-8-21-23(32(33,34)35)10-9-20(22)30(21)43/h6,9-10,14-15,17-18H,1,7-8,11-13H2,2-5H3,(H,38,44)(H,37,39,40)
InChIKeyHXMZORZRLMOJNL-UHFFFAOYSA-N
MW618.66 g/mol
LogP5.81
Rot. Bonds10

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

N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280360) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID121280360
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC NameN-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(c(C(F)(F)F)ccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H33F3N8O2/c1-6-28(44)38-24-14-25(27(45-5)15-26(24)42(4)13-12-41(2)3)39-31-37-17-19(16-36)29(40-31)22-18-43-11-7-8-21-23(32(33,34)35)10-9-20(22)30(21)43/h6,9-10,14-15,17-18H,1,7-8,11-13H2,2-5H3,(H,38,44)(H,37,39,40)
InChIKeyHXMZORZRLMOJNL-UHFFFAOYSA-N
XLogP5.81
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280360) is N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn4c5c(c(C(F)(F)F)ccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is HXMZORZRLMOJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-6-28(44)38-24-14-25(27(45-5)15-26(24)42(4)13-12-41(2)3)39-31-37-17-19(16-36)29(40-31)22-18-43-11-7-8-21-23(32(33,34)35)10-9-20(22)30(21)43/h6,9-10,14-15,17-18H,1,7-8,11-13H2,2-5H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 618.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).