N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide

C30H31ClF3N7O2 — CID 121280359

IUPACN-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(Cl)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H31ClF3N7O2/c1-5-27(42)36-23-15-24(26(43-30(32,33)34)16-25(23)40(4)14-13-39(2)3)38-29-35-11-10-22(37-29)20-17-41-12-6-7-19-21(31)9-8-18(20)28(19)41/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,36,42)(H,35,37,38)
InChIKeyULSLCGIEWLTEEP-UHFFFAOYSA-N
MW614.07 g/mol
LogP6.46
Rot. Bonds10

About N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280359) has the molecular formula C30H31ClF3N7O2 and a molecular weight of 614.07 g/mol. Its IUPAC name is N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID121280359
Molecular FormulaC30H31ClF3N7O2
Molecular Weight614.07 g/mol
Exact Mass613.22
IUPAC NameN-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(Cl)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C30H31ClF3N7O2/c1-5-27(42)36-23-15-24(26(43-30(32,33)34)16-25(23)40(4)14-13-39(2)3)38-29-35-11-10-22(37-29)20-17-41-12-6-7-19-21(31)9-8-18(20)28(19)41/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,36,42)(H,35,37,38)
InChIKeyULSLCGIEWLTEEP-UHFFFAOYSA-N
XLogP6.46
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.07
LogP ≤ 56.46
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-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280359) is N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(c(Cl)ccc35)CCC4)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is ULSLCGIEWLTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N7O2/c1-5-27(42)36-23-15-24(26(43-30(32,33)34)16-25(23)40(4)14-13-39(2)3)38-29-35-11-10-22(37-29)20-17-41-12-6-7-19-21(31)9-8-18(20)28(19)41/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 614.07 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(7-chloro-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-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).