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

C25H26F2N8 — CID 118860207

IUPACN-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26F2N8/c1-13(2)35-14(3)31-24-19(26)6-15(7-21(24)35)23-20(27)11-30-25(33-23)32-22-5-4-17(9-29-22)34-12-16-8-18(34)10-28-16/h4-7,9,11,13,16,18,28H,8,10,12H2,1-3H3,(H,29,30,32,33)
InChIKeyJZRCRRWCHIWXFX-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.35
Rot. Bonds5

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

N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860207) has the molecular formula C25H26F2N8 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118860207
Molecular FormulaC25H26F2N8
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC NameN-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26F2N8/c1-13(2)35-14(3)31-24-19(26)6-15(7-21(24)35)23-20(27)11-30-25(33-23)32-22-5-4-17(9-29-22)34-12-16-8-18(34)10-28-16/h4-7,9,11,13,16,18,28H,8,10,12H2,1-3H3,(H,29,30,32,33)
InChIKeyJZRCRRWCHIWXFX-UHFFFAOYSA-N
XLogP4.35
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860207) is N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is JZRCRRWCHIWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8/c1-13(2)35-14(3)31-24-19(26)6-15(7-21(24)35)23-20(27)11-30-25(33-23)32-22-5-4-17(9-29-22)34-12-16-8-18(34)10-28-16/h4-7,9,11,13,16,18,28H,8,10,12H2,1-3H3,(H,29,30,32,33).
What are the key properties of N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 476.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).