N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine

C17H16FN5S — CID 99630162

IUPACN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine
SMILESCc1nccn1-c1cncc(N[C@H]2CCSc3ccc(F)cc32)n1
InChIInChI=1S/C17H16FN5S/c1-11-20-5-6-23(11)17-10-19-9-16(22-17)21-14-4-7-24-15-3-2-12(18)8-13(14)15/h2-3,5-6,8-10,14H,4,7H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyCUIHMAHYLGQSPG-AWEZNQCLSA-N
MW341.42 g/mol
LogP3.76
Rot. Bonds3

About N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine

N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine (PubChem CID 99630162) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine
PubChem CID99630162
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine
SMILESCc1nccn1-c1cncc(N[C@H]2CCSc3ccc(F)cc32)n1
InChIInChI=1S/C17H16FN5S/c1-11-20-5-6-23(11)17-10-19-9-16(22-17)21-14-4-7-24-15-3-2-12(18)8-13(14)15/h2-3,5-6,8-10,14H,4,7H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyCUIHMAHYLGQSPG-AWEZNQCLSA-N
XLogP3.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine (CID 99630162) is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine.
What is the SMILES notation for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The canonical SMILES for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine is Cc1nccn1-c1cncc(N[C@H]2CCSc3ccc(F)cc32)n1.
What is the InChIKey of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
The InChIKey is CUIHMAHYLGQSPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-11-20-5-6-23(11)17-10-19-9-16(22-17)21-14-4-7-24-15-3-2-12(18)8-13(14)15/h2-3,5-6,8-10,14H,4,7H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine?
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine is sourced from PubChem (CID 99630162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).