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

C30H35F3N8O2 — CID 138622279

IUPACN-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35F3N8O2/c1-8-26(42)35-21-15-22(25(43-7)16-23(21)40(6)12-11-39(4)5)37-30-34-10-9-20(36-30)18-13-19(31)27-24(14-18)41(17(2)3)29(38-27)28(32)33/h8-10,13-17,28H,1,11-12H2,2-7H3,(H,35,42)(H,34,36,37)
InChIKeyLXXXSIKJNYNKHP-UHFFFAOYSA-N
MW596.66 g/mol
LogP6.03
Rot. Bonds12

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

N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138622279) has the molecular formula C30H35F3N8O2 and a molecular weight of 596.66 g/mol. Its IUPAC name is N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID138622279
Molecular FormulaC30H35F3N8O2
Molecular Weight596.66 g/mol
Exact Mass596.28
IUPAC NameN-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35F3N8O2/c1-8-26(42)35-21-15-22(25(43-7)16-23(21)40(6)12-11-39(4)5)37-30-34-10-9-20(36-30)18-13-19(31)27-24(14-18)41(17(2)3)29(38-27)28(32)33/h8-10,13-17,28H,1,11-12H2,2-7H3,(H,35,42)(H,34,36,37)
InChIKeyLXXXSIKJNYNKHP-UHFFFAOYSA-N
XLogP6.03
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-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-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 138622279) is N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C(F)F)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is LXXXSIKJNYNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O2/c1-8-26(42)35-21-15-22(25(43-7)16-23(21)40(6)12-11-39(4)5)37-30-34-10-9-20(36-30)18-13-19(31)27-24(14-18)41(17(2)3)29(38-27)28(32)33/h8-10,13-17,28H,1,11-12H2,2-7H3,(H,35,42)(H,34,36,37).
What are the key properties of N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 596.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(difluoromethyl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138622279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).