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

C31H36F4N8O2 — CID 134228912

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F4N8O2/c1-9-27(44)38-22-14-23(26(45-8)15-24(22)42(7)11-10-41(5)6)39-30-36-16-20(31(33,34)35)28(40-30)19-12-21(32)29-25(13-19)43(17(2)3)18(4)37-29/h9,12-17H,1,10-11H2,2-8H3,(H,38,44)(H,36,39,40)
InChIKeyINVYIJXKITXLOM-UHFFFAOYSA-N
MW628.68 g/mol
LogP6.42
Rot. Bonds11

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228912) 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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228912
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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36F4N8O2/c1-9-27(44)38-22-14-23(26(45-8)15-24(22)42(7)11-10-41(5)6)39-30-36-16-20(31(33,34)35)28(40-30)19-12-21(32)29-25(13-19)43(17(2)3)18(4)37-29/h9,12-17H,1,10-11H2,2-8H3,(H,38,44)(H,36,39,40)
InChIKeyINVYIJXKITXLOM-UHFFFAOYSA-N
XLogP6.42
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 56.42
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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228912) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is INVYIJXKITXLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N8O2/c1-9-27(44)38-22-14-23(26(45-8)15-24(22)42(7)11-10-41(5)6)39-30-36-16-20(31(33,34)35)28(40-30)19-12-21(32)29-25(13-19)43(17(2)3)18(4)37-29/h9,12-17H,1,10-11H2,2-8H3,(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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 628.68 g/mol, XLogP of 6.42, 11 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)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).