[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

C27H28F2N8O — CID 118859714

IUPAC[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H28F2N8O/c1-14(2)37-15(3)32-25-20(28)7-17(8-22(25)37)24-21(29)11-31-27(34-24)33-23-6-5-16(10-30-23)26(38)36-13-18-9-19(36)12-35(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,30,31,33,34)
InChIKeyRECMUVDUKAYCES-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.33
Rot. Bonds5

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 118859714) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID118859714
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H28F2N8O/c1-14(2)37-15(3)32-25-20(28)7-17(8-22(25)37)24-21(29)11-31-27(34-24)33-23-6-5-16(10-30-23)26(38)36-13-18-9-19(36)12-35(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,30,31,33,34)
InChIKeyRECMUVDUKAYCES-UHFFFAOYSA-N
XLogP4.33
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone 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-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (CID 118859714) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is RECMUVDUKAYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-14(2)37-15(3)32-25-20(28)7-17(8-22(25)37)24-21(29)11-31-27(34-24)33-23-6-5-16(10-30-23)26(38)36-13-18-9-19(36)12-35(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,30,31,33,34).
What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 518.57 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 118859714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).