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

C26H28F2N8 — CID 118859715

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N8/c1-14(2)36-15(3)31-25-20(27)7-16(8-22(25)36)24-21(28)11-30-26(33-24)32-23-6-5-17(10-29-23)35-13-18-9-19(35)12-34(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,29,30,32,33)
InChIKeyHUXTVJZHDLYWBH-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.69
Rot. Bonds5

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118859715) has the molecular formula C26H28F2N8 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID118859715
Molecular FormulaC26H28F2N8
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H28F2N8/c1-14(2)36-15(3)31-25-20(27)7-16(8-22(25)36)24-21(28)11-30-26(33-24)32-23-6-5-17(10-29-23)35-13-18-9-19(35)12-34(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,29,30,32,33)
InChIKeyHUXTVJZHDLYWBH-UHFFFAOYSA-N
XLogP4.69
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine (CID 118859715) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is HUXTVJZHDLYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8/c1-14(2)36-15(3)31-25-20(27)7-16(8-22(25)36)24-21(28)11-30-26(33-24)32-23-6-5-17(10-29-23)35-13-18-9-19(35)12-34(18)4/h5-8,10-11,14,18-19H,9,12-13H2,1-4H3,(H,29,30,32,33).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 490.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118859715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).