3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one

C18H18F2N6O — CID 129331540

IUPAC3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC[C@@H](Nc3ncnc4cc(F)c(F)cc34)C2)c1=O
InChIInChI=1S/C18H18F2N6O/c1-25-6-4-21-17(18(25)27)26-5-2-3-11(9-26)24-16-12-7-13(19)14(20)8-15(12)22-10-23-16/h4,6-8,10-11H,2-3,5,9H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyJODYVUISRIEHGY-LLVKDONJSA-N
MW372.38 g/mol
LogP2.08
Rot. Bonds3

About 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one

3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 129331540) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID129331540
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC[C@@H](Nc3ncnc4cc(F)c(F)cc34)C2)c1=O
InChIInChI=1S/C18H18F2N6O/c1-25-6-4-21-17(18(25)27)26-5-2-3-11(9-26)24-16-12-7-13(19)14(20)8-15(12)22-10-23-16/h4,6-8,10-11H,2-3,5,9H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyJODYVUISRIEHGY-LLVKDONJSA-N
XLogP2.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one (CID 129331540) is 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC[C@@H](Nc3ncnc4cc(F)c(F)cc34)C2)c1=O.
What is the InChIKey of 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is JODYVUISRIEHGY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-25-6-4-21-17(18(25)27)26-5-2-3-11(9-26)24-16-12-7-13(19)14(20)8-15(12)22-10-23-16/h4,6-8,10-11H,2-3,5,9H2,1H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 372.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(6,7-difluoroquinazolin-4-yl)amino]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 129331540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).