[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H20FN7O — CID 126745724

IUPAC[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-c2ncc(F)cn2)C3)cn1
InChIInChI=1S/C21H20FN7O/c1-12-7-25-18(10-24-12)28-16-5-13-6-17(16)29(11-13)21(30)15-3-2-4-23-19(15)20-26-8-14(22)9-27-20/h2-4,7-10,13,16-17H,5-6,11H2,1H3,(H,25,28)
InChIKeyALYDOKSXHWEURT-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.49
Rot. Bonds4

About [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126745724) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID126745724
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-c2ncc(F)cn2)C3)cn1
InChIInChI=1S/C21H20FN7O/c1-12-7-25-18(10-24-12)28-16-5-13-6-17(16)29(11-13)21(30)15-3-2-4-23-19(15)20-26-8-14(22)9-27-20/h2-4,7-10,13,16-17H,5-6,11H2,1H3,(H,25,28)
InChIKeyALYDOKSXHWEURT-UHFFFAOYSA-N
XLogP2.49
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126745724) is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-c2ncc(F)cn2)C3)cn1.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ALYDOKSXHWEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-12-7-25-18(10-24-12)28-16-5-13-6-17(16)29(11-13)21(30)15-3-2-4-23-19(15)20-26-8-14(22)9-27-20/h2-4,7-10,13,16-17H,5-6,11H2,1H3,(H,25,28).
What are the key properties of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 405.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126745724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).