methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate

C32H31F2N7O2 — CID 162770797

IUPACmethyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)cc1
InChIInChI=1S/C32H31F2N7O2/c1-19(2)41-20(3)37-31-25(33)14-23(15-27(31)41)30-26(34)17-36-32(39-30)38-28-12-11-24(16-35-28)40(4)18-22-8-6-21(7-9-22)10-13-29(42)43-5/h6-17,19H,18H2,1-5H3,(H,35,36,38,39)/b13-10+
InChIKeyOQKAQKDRPLRVRJ-JLHYYAGUSA-N
MW583.64 g/mol
LogP6.62
Rot. Bonds9

About methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate (PubChem CID 162770797) has the molecular formula C32H31F2N7O2 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate
PubChem CID162770797
Molecular FormulaC32H31F2N7O2
Molecular Weight583.64 g/mol
Exact Mass583.25
IUPAC Namemethyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)cc1
InChIInChI=1S/C32H31F2N7O2/c1-19(2)41-20(3)37-31-25(33)14-23(15-27(31)41)30-26(34)17-36-32(39-30)38-28-12-11-24(16-35-28)40(4)18-22-8-6-21(7-9-22)10-13-29(42)43-5/h6-17,19H,18H2,1-5H3,(H,35,36,38,39)/b13-10+
InChIKeyOQKAQKDRPLRVRJ-JLHYYAGUSA-N
XLogP6.62
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate (CID 162770797) is methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is OQKAQKDRPLRVRJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H31F2N7O2/c1-19(2)41-20(3)37-31-25(33)14-23(15-27(31)41)30-26(34)17-36-32(39-30)38-28-12-11-24(16-35-28)40(4)18-22-8-6-21(7-9-22)10-13-29(42)43-5/h6-17,19H,18H2,1-5H3,(H,35,36,38,39)/b13-10+.
What are the key properties of methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 583.64 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 162770797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).