6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile

C29H25ClFN7O — CID 171475698

IUPAC6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cnc(Nc2ccc(OCc3cccc(C#N)n3)c(Cl)c2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C29H25ClFN7O/c1-16(2)38-18(4)34-28-24(31)10-19(11-25(28)38)27-17(3)14-33-29(37-27)36-20-8-9-26(23(30)12-20)39-15-22-7-5-6-21(13-32)35-22/h5-12,14,16H,15H2,1-4H3,(H,33,36,37)
InChIKeyGGBZUNQMUKVGDE-UHFFFAOYSA-N
MW542.02 g/mol
LogP7.07
Rot. Bonds7

About 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile

6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 171475698) has the molecular formula C29H25ClFN7O and a molecular weight of 542.02 g/mol. Its IUPAC name is 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID171475698
Molecular FormulaC29H25ClFN7O
Molecular Weight542.02 g/mol
Exact Mass541.18
IUPAC Name6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cnc(Nc2ccc(OCc3cccc(C#N)n3)c(Cl)c2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C29H25ClFN7O/c1-16(2)38-18(4)34-28-24(31)10-19(11-25(28)38)27-17(3)14-33-29(37-27)36-20-8-9-26(23(30)12-20)39-15-22-7-5-6-21(13-32)35-22/h5-12,14,16H,15H2,1-4H3,(H,33,36,37)
InChIKeyGGBZUNQMUKVGDE-UHFFFAOYSA-N
XLogP7.07
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile (CID 171475698) is 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile is Cc1cnc(Nc2ccc(OCc3cccc(C#N)n3)c(Cl)c2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1.
What is the InChIKey of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is GGBZUNQMUKVGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O/c1-16(2)38-18(4)34-28-24(31)10-19(11-25(28)38)27-17(3)14-33-29(37-27)36-20-8-9-26(23(30)12-20)39-15-22-7-5-6-21(13-32)35-22/h5-12,14,16H,15H2,1-4H3,(H,33,36,37).
What are the key properties of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 542.02 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 171475698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).