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

C30H36F2N8O2 — CID 134228517

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(CF)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H36F2N8O2/c1-8-28(41)34-22-15-23(26(42-7)16-24(22)39(6)12-11-38(4)5)36-30-33-10-9-21(35-30)19-13-20(32)29-25(14-19)40(18(2)3)27(17-31)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,34,41)(H,33,35,36)
InChIKeyVBYZGKTVKRBNNK-UHFFFAOYSA-N
MW578.67 g/mol
LogP5.56
Rot. Bonds12

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228517) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228517
Molecular FormulaC30H36F2N8O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(CF)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H36F2N8O2/c1-8-28(41)34-22-15-23(26(42-7)16-24(22)39(6)12-11-38(4)5)36-30-33-10-9-21(35-30)19-13-20(32)29-25(14-19)40(18(2)3)27(17-31)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,34,41)(H,33,35,36)
InChIKeyVBYZGKTVKRBNNK-UHFFFAOYSA-N
XLogP5.56
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.56
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-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228517) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]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-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(CF)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-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is VBYZGKTVKRBNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-8-28(41)34-22-15-23(26(42-7)16-24(22)39(6)12-11-38(4)5)36-30-33-10-9-21(35-30)19-13-20(32)29-25(14-19)40(18(2)3)27(17-31)37-29/h8-10,13-16,18H,1,11-12,17H2,2-7H3,(H,34,41)(H,33,35,36).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[7-fluoro-2-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 578.67 g/mol, XLogP of 5.56, 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-(fluoromethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).