N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C31H36F4N8O2 — CID 134228519

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OCC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F4N8O2/c1-8-28(44)38-23-15-24(27(45-17-31(33,34)35)16-25(23)42(7)12-11-41(5)6)40-30-36-10-9-22(39-30)20-13-21(32)29-26(14-20)43(18(2)3)19(4)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,38,44)(H,36,39,40)
InChIKeyUWVPSNZNTASYGN-UHFFFAOYSA-N
MW628.68 g/mol
LogP6.33
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 134228519) has the molecular formula C31H36F4N8O2 and a molecular weight of 628.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID134228519
Molecular FormulaC31H36F4N8O2
Molecular Weight628.68 g/mol
Exact Mass628.29
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OCC(F)(F)F)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F4N8O2/c1-8-28(44)38-23-15-24(27(45-17-31(33,34)35)16-25(23)42(7)12-11-41(5)6)40-30-36-10-9-22(39-30)20-13-21(32)29-26(14-20)43(18(2)3)19(4)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,38,44)(H,36,39,40)
InChIKeyUWVPSNZNTASYGN-UHFFFAOYSA-N
XLogP6.33
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 134228519) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OCC(F)(F)F)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is UWVPSNZNTASYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N8O2/c1-8-28(44)38-23-15-24(27(45-17-31(33,34)35)16-25(23)42(7)12-11-41(5)6)40-30-36-10-9-22(39-30)20-13-21(32)29-26(14-20)43(18(2)3)19(4)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,38,44)(H,36,39,40).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 628.68 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 134228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).