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

C30H35FN8O2 — CID 134228513

IUPACN-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-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)n(C5CC5)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35FN8O2/c1-7-28(40)34-23-16-24(27(41-6)17-25(23)38(5)13-12-37(3)4)36-30-32-11-10-22(35-30)19-14-21(31)29-26(15-19)39(18(2)33-29)20-8-9-20/h7,10-11,14-17,20H,1,8-9,12-13H2,2-6H3,(H,34,40)(H,32,35,36)
InChIKeyXEXUEJQNLYWUJC-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.15
Rot. Bonds11

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

N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228513) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228513
Molecular FormulaC30H35FN8O2
Molecular Weight558.66 g/mol
Exact Mass558.29
IUPAC NameN-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-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)n(C5CC5)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35FN8O2/c1-7-28(40)34-23-16-24(27(41-6)17-25(23)38(5)13-12-37(3)4)36-30-32-11-10-22(35-30)19-14-21(31)29-26(15-19)39(18(2)33-29)20-8-9-20/h7,10-11,14-17,20H,1,8-9,12-13H2,2-6H3,(H,34,40)(H,32,35,36)
InChIKeyXEXUEJQNLYWUJC-UHFFFAOYSA-N
XLogP5.15
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.15
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-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 134228513) is N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-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-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-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)n(C5CC5)c4c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XEXUEJQNLYWUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-7-28(40)34-23-16-24(27(41-6)17-25(23)38(5)13-12-37(3)4)36-30-32-11-10-22(35-30)19-14-21(31)29-26(15-19)39(18(2)33-29)20-8-9-20/h7,10-11,14-17,20H,1,8-9,12-13H2,2-6H3,(H,34,40)(H,32,35,36).
What are the key properties of N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 558.66 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).