1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one

C20H22ClF2N7O — CID 11398906

IUPAC1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
SMILESCc1nc(N)ccc1CNCCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C20H22ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-7,11,25H,8-10,12H2,1H3,(H2,24,29)(H,27,28)
InChIKeyBOOGSUFIEMDHRD-UHFFFAOYSA-N
MW449.89 g/mol
LogP2.57
Rot. Bonds9

About 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one

1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one (PubChem CID 11398906) has the molecular formula C20H22ClF2N7O and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one.

Molecular Properties

Compound Name1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
PubChem CID11398906
Molecular FormulaC20H22ClF2N7O
Molecular Weight449.89 g/mol
Exact Mass449.15
IUPAC Name1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one
SMILESCc1nc(N)ccc1CNCCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C20H22ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-7,11,25H,8-10,12H2,1H3,(H2,24,29)(H,27,28)
InChIKeyBOOGSUFIEMDHRD-UHFFFAOYSA-N
XLogP2.57
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one?
The IUPAC name of 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one (CID 11398906) is 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one.
What is the SMILES notation for 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one?
The canonical SMILES for 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one is Cc1nc(N)ccc1CNCCn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.
What is the InChIKey of 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one?
The InChIKey is BOOGSUFIEMDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-7,11,25H,8-10,12H2,1H3,(H2,24,29)(H,27,28).
What are the key properties of 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one?
1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one has a molecular weight of 449.89 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]pyrazin-2-one is sourced from PubChem (CID 11398906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).