3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine

C25H28F2N6 — CID 171410087

IUPAC3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(N)c4C)c(N)n3)CC21
InChIInChI=1S/C25H28F2N6/c1-3-25(18-11-16(26)4-5-20(18)27)17-7-9-33(13-19(17)25)22-12-31-21(24(29)32-22)10-15-6-8-30-23(28)14(15)2/h4-6,8,11-12,17,19H,3,7,9-10,13H2,1-2H3,(H2,28,30)(H2,29,32)/t17?,19?,25-/m1/s1
InChIKeyBVFDKTPXRDDSCE-WKBCRJLYSA-N
MW450.54 g/mol
LogP4.02
Rot. Bonds5

About 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (PubChem CID 171410087) 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-(2,5-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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
PubChem CID171410087
Molecular FormulaC25H28F2N6
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine
SMILESCC[C@]1(c2cc(F)ccc2F)C2CCN(c3cnc(Cc4ccnc(N)c4C)c(N)n3)CC21
InChIInChI=1S/C25H28F2N6/c1-3-25(18-11-16(26)4-5-20(18)27)17-7-9-33(13-19(17)25)22-12-31-21(24(29)32-22)10-15-6-8-30-23(28)14(15)2/h4-6,8,11-12,17,19H,3,7,9-10,13H2,1-2H3,(H2,28,30)(H2,29,32)/t17?,19?,25-/m1/s1
InChIKeyBVFDKTPXRDDSCE-WKBCRJLYSA-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-(2,5-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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine (CID 171410087) is 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-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-(2,5-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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is CC[C@]1(c2cc(F)ccc2F)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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine?
The InChIKey is BVFDKTPXRDDSCE-WKBCRJLYSA-N. The full InChI is InChI=1S/C25H28F2N6/c1-3-25(18-11-16(26)4-5-20(18)27)17-7-9-33(13-19(17)25)22-12-31-21(24(29)32-22)10-15-6-8-30-23(28)14(15)2/h4-6,8,11-12,17,19H,3,7,9-10,13H2,1-2H3,(H2,28,30)(H2,29,32)/t17?,19?,25-/m1/s1.
What are the key properties of 3-[(2-amino-3-methyl-4-pyridinyl)methyl]-6-[(7S)-7-(2,5-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-(2,5-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-(2,5-difluorophenyl)-7-ethyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrazin-2-amine is sourced from PubChem (CID 171410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).