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

C26H26F2N8O — CID 118859689

IUPAC2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H26F2N8O/c1-13(2)36-14(3)32-24-19(27)6-16(7-21(24)36)23-20(28)11-31-26(34-23)33-22-5-4-15(9-30-22)25(37)35-12-17-8-18(35)10-29-17/h4-7,9,11,13,17-18,29H,8,10,12H2,1-3H3,(H,30,31,33,34)
InChIKeyMBSSQNRWDLUJRO-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.99
Rot. Bonds5

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

2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118859689) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118859689
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H26F2N8O/c1-13(2)36-14(3)32-24-19(27)6-16(7-21(24)36)23-20(28)11-31-26(34-23)33-22-5-4-15(9-30-22)25(37)35-12-17-8-18(35)10-29-17/h4-7,9,11,13,17-18,29H,8,10,12H2,1-3H3,(H,30,31,33,34)
InChIKeyMBSSQNRWDLUJRO-UHFFFAOYSA-N
XLogP3.99
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118859689) is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is MBSSQNRWDLUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-13(2)36-14(3)32-24-19(27)6-16(7-21(24)36)23-20(28)11-31-26(34-23)33-22-5-4-15(9-30-22)25(37)35-12-17-8-18(35)10-29-17/h4-7,9,11,13,17-18,29H,8,10,12H2,1-3H3,(H,30,31,33,34).
What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 504.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118859689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).