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

C28H23ClFN7O — CID 171475709

IUPAC6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1nc2c(F)cc(-c3ccnc(Nc4ccc(OCc5cccc(C#N)n5)c(Cl)c4)n3)cc2n1C(C)C
InChIInChI=1S/C28H23ClFN7O/c1-16(2)37-17(3)33-27-23(30)11-18(12-25(27)37)24-9-10-32-28(36-24)35-19-7-8-26(22(29)13-19)38-15-21-6-4-5-20(14-31)34-21/h4-13,16H,15H2,1-3H3,(H,32,35,36)
InChIKeyMQRFACFRAGPTBU-UHFFFAOYSA-N
MW527.99 g/mol
LogP6.76
Rot. Bonds7

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

6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 171475709) has the molecular formula C28H23ClFN7O and a molecular weight of 527.99 g/mol. Its IUPAC name is 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-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)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID171475709
Molecular FormulaC28H23ClFN7O
Molecular Weight527.99 g/mol
Exact Mass527.16
IUPAC Name6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1nc2c(F)cc(-c3ccnc(Nc4ccc(OCc5cccc(C#N)n5)c(Cl)c4)n3)cc2n1C(C)C
InChIInChI=1S/C28H23ClFN7O/c1-16(2)37-17(3)33-27-23(30)11-18(12-25(27)37)24-9-10-32-28(36-24)35-19-7-8-26(22(29)13-19)38-15-21-6-4-5-20(14-31)34-21/h4-13,16H,15H2,1-3H3,(H,32,35,36)
InChIKeyMQRFACFRAGPTBU-UHFFFAOYSA-N
XLogP6.76
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-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)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile (CID 171475709) is 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-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)pyrimidin-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)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile is Cc1nc2c(F)cc(-c3ccnc(Nc4ccc(OCc5cccc(C#N)n5)c(Cl)c4)n3)cc2n1C(C)C.
What is the InChIKey of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is MQRFACFRAGPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O/c1-16(2)37-17(3)33-27-23(30)11-18(12-25(27)37)24-9-10-32-28(36-24)35-19-7-8-26(22(29)13-19)38-15-21-6-4-5-20(14-31)34-21/h4-13,16H,15H2,1-3H3,(H,32,35,36).
What are the key properties of 6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile?
6-[[2-chloro-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 527.99 g/mol, XLogP of 6.76, 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)pyrimidin-2-yl]amino]phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 171475709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).