3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine

C25H28F2N6 — CID 171410173

IUPAC3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cccc(F)c2F)C2CCN(c3cnc(Cc4ccnc(N)c4C)c(N)n3)CC21
InChIInChI=1S/C25H28F2N6/c1-3-25(17-5-4-6-19(26)22(17)27)16-8-10-33(13-18(16)25)21-12-31-20(24(29)32-21)11-15-7-9-30-23(28)14(15)2/h4-7,9,12,16,18H,3,8,10-11,13H2,1-2H3,(H2,28,30)(H2,29,32)/t16?,18?,25-/m1/s1
InChIKeyPGVPRWTTWQRMEB-SZXMBJESSA-N
MW450.54 g/mol
LogP4.02
Rot. Bonds5

About 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine

3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (PubChem CID 171410173) has the molecular formula C25H28F2N6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
PubChem CID171410173
Molecular FormulaC25H28F2N6
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cccc(F)c2F)C2CCN(c3cnc(Cc4ccnc(N)c4C)c(N)n3)CC21
InChIInChI=1S/C25H28F2N6/c1-3-25(17-5-4-6-19(26)22(17)27)16-8-10-33(13-18(16)25)21-12-31-20(24(29)32-21)11-15-7-9-30-23(28)14(15)2/h4-7,9,12,16,18H,3,8,10-11,13H2,1-2H3,(H2,28,30)(H2,29,32)/t16?,18?,25-/m1/s1
InChIKeyPGVPRWTTWQRMEB-SZXMBJESSA-N
XLogP4.02
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (CID 171410173) is 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is CC[C@]1(c2cccc(F)c2F)C2CCN(c3cnc(Cc4ccnc(N)c4C)c(N)n3)CC21.
What is the InChIKey of 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The InChIKey is PGVPRWTTWQRMEB-SZXMBJESSA-N. The full InChI is InChI=1S/C25H28F2N6/c1-3-25(17-5-4-6-19(26)22(17)27)16-8-10-33(13-18(16)25)21-12-31-20(24(29)32-21)11-15-7-9-30-23(28)14(15)2/h4-7,9,12,16,18H,3,8,10-11,13H2,1-2H3,(H2,28,30)(H2,29,32)/t16?,18?,25-/m1/s1.
What are the key properties of 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine has a molecular weight of 450.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,3-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is sourced from PubChem (CID 171410173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).