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

C22H22FN7O — CID 126745719

IUPAC[2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2ccc(C)nc2-c2ncc(F)cn2)C3)cn1
InChIInChI=1S/C22H22FN7O/c1-12-3-4-16(20(28-12)21-26-8-15(23)9-27-21)22(31)30-11-14-5-17(18(30)6-14)29-19-10-24-13(2)7-25-19/h3-4,7-10,14,17-18H,5-6,11H2,1-2H3,(H,25,29)
InChIKeyCXFDGHYRAIPDBA-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.80
Rot. Bonds4

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

[2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126745719) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-6-methyl-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)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID126745719
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name[2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2ccc(C)nc2-c2ncc(F)cn2)C3)cn1
InChIInChI=1S/C22H22FN7O/c1-12-3-4-16(20(28-12)21-26-8-15(23)9-27-21)22(31)30-11-14-5-17(18(30)6-14)29-19-10-24-13(2)7-25-19/h3-4,7-10,14,17-18H,5-6,11H2,1-2H3,(H,25,29)
InChIKeyCXFDGHYRAIPDBA-UHFFFAOYSA-N
XLogP2.80
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.80
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)-6-methyl-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)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126745719) is [2-(5-fluoropyrimidin-2-yl)-6-methyl-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)-6-methyl-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)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cnc(NC2CC3CC2N(C(=O)c2ccc(C)nc2-c2ncc(F)cn2)C3)cn1.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is CXFDGHYRAIPDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-12-3-4-16(20(28-12)21-26-8-15(23)9-27-21)22(31)30-11-14-5-17(18(30)6-14)29-19-10-24-13(2)7-25-19/h3-4,7-10,14,17-18H,5-6,11H2,1-2H3,(H,25,29).
What are the key properties of [2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 419.46 g/mol, XLogP of 2.80, 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)-6-methyl-3-pyridinyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126745719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).