6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one

C22H25ClFN5O — CID 143038710

IUPAC6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
SMILESC[C@H]1C=CC=C(CNCCn2c(Cl)cnc(NCCc3ccccn3)c2=O)C(F)=C1
InChIInChI=1S/C22H25ClFN5O/c1-16-5-4-6-17(19(24)13-16)14-25-11-12-29-20(23)15-28-21(22(29)30)27-10-8-18-7-2-3-9-26-18/h2-7,9,13,15-16,25H,8,10-12,14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGAUAKXDBFZUUBC-INIZCTEOSA-N
MW429.93 g/mol
LogP3.52
Rot. Bonds9

About 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one

6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one (PubChem CID 143038710) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
PubChem CID143038710
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one
SMILESC[C@H]1C=CC=C(CNCCn2c(Cl)cnc(NCCc3ccccn3)c2=O)C(F)=C1
InChIInChI=1S/C22H25ClFN5O/c1-16-5-4-6-17(19(24)13-16)14-25-11-12-29-20(23)15-28-21(22(29)30)27-10-8-18-7-2-3-9-26-18/h2-7,9,13,15-16,25H,8,10-12,14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGAUAKXDBFZUUBC-INIZCTEOSA-N
XLogP3.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The IUPAC name of 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one (CID 143038710) is 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one.
What is the SMILES notation for 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The canonical SMILES for 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one is C[C@H]1C=CC=C(CNCCn2c(Cl)cnc(NCCc3ccccn3)c2=O)C(F)=C1.
What is the InChIKey of 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
The InChIKey is GAUAKXDBFZUUBC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-16-5-4-6-17(19(24)13-16)14-25-11-12-29-20(23)15-28-21(22(29)30)27-10-8-18-7-2-3-9-26-18/h2-7,9,13,15-16,25H,8,10-12,14H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one?
6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one has a molecular weight of 429.93 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[[(5S)-7-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl]methylamino]ethyl]-3-(2-pyridin-2-ylethylamino)pyrazin-2-one is sourced from PubChem (CID 143038710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).