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)methyl]-2-pyridinyl]pyrimidin-2-amine

C27H30F2N8 — CID 118859716

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)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H30F2N8/c1-15(2)37-16(3)32-26-21(28)7-18(8-23(26)37)25-22(29)11-31-27(34-25)33-24-6-5-17(10-30-24)12-36-14-19-9-20(36)13-35(19)4/h5-8,10-11,15,19-20H,9,12-14H2,1-4H3,(H,30,31,33,34)
InChIKeyQHEGPKWZVZQUQB-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.69
Rot. Bonds6

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)methyl]-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)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118859716) has the molecular formula C27H30F2N8 and a molecular weight of 504.59 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)methyl]-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)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID118859716
Molecular FormulaC27H30F2N8
Molecular Weight504.59 g/mol
Exact Mass504.26
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)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CC6CC5CN6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H30F2N8/c1-15(2)37-16(3)32-26-21(28)7-18(8-23(26)37)25-22(29)11-31-27(34-25)33-24-6-5-17(10-30-24)12-36-14-19-9-20(36)13-35(19)4/h5-8,10-11,15,19-20H,9,12-14H2,1-4H3,(H,30,31,33,34)
InChIKeyQHEGPKWZVZQUQB-UHFFFAOYSA-N
XLogP4.69
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
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)methyl]-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)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 118859716) 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)methyl]-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)methyl]-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)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CC6CC5CN6C)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)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is QHEGPKWZVZQUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8/c1-15(2)37-16(3)32-26-21(28)7-18(8-23(26)37)25-22(29)11-31-27(34-25)33-24-6-5-17(10-30-24)12-36-14-19-9-20(36)13-35(19)4/h5-8,10-11,15,19-20H,9,12-14H2,1-4H3,(H,30,31,33,34).
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)methyl]-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)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.69, 6 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)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118859716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).