2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine

C19H16FN7S — CID 56600193

IUPAC2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(-c2nccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN7S/c1-12(13-2-4-14(20)5-3-13)24-19-25-15(18-23-8-9-28-18)10-16(27-19)26-17-11-21-6-7-22-17/h2-12H,1H3,(H2,22,24,25,26,27)/t12-/m0/s1
InChIKeyAKURXXAIXQRPFJ-LBPRGKRZSA-N
MW393.45 g/mol
LogP4.45
Rot. Bonds6

About 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 56600193) has the molecular formula C19H16FN7S and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID56600193
Molecular FormulaC19H16FN7S
Molecular Weight393.45 g/mol
Exact Mass393.12
IUPAC Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(-c2nccs2)n1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN7S/c1-12(13-2-4-14(20)5-3-13)24-19-25-15(18-23-8-9-28-18)10-16(27-19)26-17-11-21-6-7-22-17/h2-12H,1H3,(H2,22,24,25,26,27)/t12-/m0/s1
InChIKeyAKURXXAIXQRPFJ-LBPRGKRZSA-N
XLogP4.45
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine (CID 56600193) is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cnccn2)cc(-c2nccs2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is AKURXXAIXQRPFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16FN7S/c1-12(13-2-4-14(20)5-3-13)24-19-25-15(18-23-8-9-28-18)10-16(27-19)26-17-11-21-6-7-22-17/h2-12H,1H3,(H2,22,24,25,26,27)/t12-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 393.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 56600193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).