N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide

C18H17FN6OS — CID 70235300

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
SMILESCSc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C18H17FN6OS/c1-27-16-10-23-15(9-24-16)18(26)25-12-4-5-13(19)11(7-12)8-22-14-3-2-6-21-17(14)20/h2-7,9-10,22H,8H2,1H3,(H2,20,21)(H,25,26)
InChIKeyZLMMSYOPSMFAJR-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.18
Rot. Bonds6

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide (PubChem CID 70235300) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
PubChem CID70235300
Molecular FormulaC18H17FN6OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
SMILESCSc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1
InChIInChI=1S/C18H17FN6OS/c1-27-16-10-23-15(9-24-16)18(26)25-12-4-5-13(19)11(7-12)8-22-14-3-2-6-21-17(14)20/h2-7,9-10,22H,8H2,1H3,(H2,20,21)(H,25,26)
InChIKeyZLMMSYOPSMFAJR-UHFFFAOYSA-N
XLogP3.18
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-methylsulfanylpyrazin-2-yl)ethanone
CID 58449335
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-ethoxyethoxy)pyrazine-2-carboxamide
CID 70235085
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-[(E)-but-2-enoxy]pyrazine-2-carboxamide
CID 70233657
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
CID 70234536
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-2,4-dichlorobenzamide
CID 70233646
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3-methylfuran-2-carboxamide
CID 45381482
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 70233497
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-chloropyridine-2-carboxamide
CID 70233906
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
CID 58448562
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-3-fluoropyridine-2-carboxamide
CID 70234157

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide (CID 70235300) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide is CSc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
The InChIKey is ZLMMSYOPSMFAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c1-27-16-10-23-15(9-24-16)18(26)25-12-4-5-13(19)11(7-12)8-22-14-3-2-6-21-17(14)20/h2-7,9-10,22H,8H2,1H3,(H2,20,21)(H,25,26).
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide is sourced from PubChem (CID 70235300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).