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

C32H34F3N7O2 — CID 138517876

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(C=C)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C32H34F3N7O2/c1-6-20-10-11-22-23(19-42-14-8-9-21(20)30(22)42)24-12-13-36-31(38-24)39-26-17-25(37-29(43)7-2)27(41(5)16-15-40(3)4)18-28(26)44-32(33,34)35/h6-7,10-13,17-19H,1-2,8-9,14-16H2,3-5H3,(H,37,43)(H,36,38,39)
InChIKeyROVHCRCGDKEWSA-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.45
Rot. Bonds11

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 138517876) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID138517876
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(C=C)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C32H34F3N7O2/c1-6-20-10-11-22-23(19-42-14-8-9-21(20)30(22)42)24-12-13-36-31(38-24)39-26-17-25(37-29(43)7-2)27(41(5)16-15-40(3)4)18-28(26)44-32(33,34)35/h6-7,10-13,17-19H,1-2,8-9,14-16H2,3-5H3,(H,37,43)(H,36,38,39)
InChIKeyROVHCRCGDKEWSA-UHFFFAOYSA-N
XLogP6.45
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 138517876) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(C=C)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is ROVHCRCGDKEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-6-20-10-11-22-23(19-42-14-8-9-21(20)30(22)42)24-12-13-36-31(38-24)39-26-17-25(37-29(43)7-2)27(41(5)16-15-40(3)4)18-28(26)44-32(33,34)35/h6-7,10-13,17-19H,1-2,8-9,14-16H2,3-5H3,(H,37,43)(H,36,38,39).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 605.67 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-ethenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 138517876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).