2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile

C20H18ClFN8 — CID 171660311

IUPAC2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCc1nc2c(F)cc(-c3nc(Nc4cnn(CC#N)c4)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C20H18ClFN8/c1-11(2)30-12(3)26-19-16(22)6-13(7-17(19)30)18-15(21)9-24-20(28-18)27-14-8-25-29(10-14)5-4-23/h6-11H,5H2,1-3H3,(H,24,27,28)
InChIKeyYSYPMKMXIANYQF-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.64
Rot. Bonds5

About 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile

2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (PubChem CID 171660311) has the molecular formula C20H18ClFN8 and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
PubChem CID171660311
Molecular FormulaC20H18ClFN8
Molecular Weight424.87 g/mol
Exact Mass424.13
IUPAC Name2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCc1nc2c(F)cc(-c3nc(Nc4cnn(CC#N)c4)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C20H18ClFN8/c1-11(2)30-12(3)26-19-16(22)6-13(7-17(19)30)18-15(21)9-24-20(28-18)27-14-8-25-29(10-14)5-4-23/h6-11H,5H2,1-3H3,(H,24,27,28)
InChIKeyYSYPMKMXIANYQF-UHFFFAOYSA-N
XLogP4.64
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxan-4-ol
CID 171660151
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
CID 171659868
5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 171661447
[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
CID 171660721
2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
CID 155203571
1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
CID 118700824
4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
CID 171661317
(2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile
CID 146604114
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 171660900
4-fluoro-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole
CID 142373688
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 145006854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (CID 171660311) is 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile is Cc1nc2c(F)cc(-c3nc(Nc4cnn(CC#N)c4)ncc3Cl)cc2n1C(C)C.
What is the InChIKey of 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The InChIKey is YSYPMKMXIANYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN8/c1-11(2)30-12(3)26-19-16(22)6-13(7-17(19)30)18-15(21)9-24-20(28-18)27-14-8-25-29(10-14)5-4-23/h6-11H,5H2,1-3H3,(H,24,27,28).
What are the key properties of 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile has a molecular weight of 424.87 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 171660311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).