2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C23H30N6O2S2 — CID 122491363

IUPAC2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C23H30N6O2S2/c1-4-18-21(14(2)32-23-26-19(24)13-20(25)27-23)28-22(33-18)15-6-7-16(30-3)17(12-15)31-11-10-29-8-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t14-/m0/s1
InChIKeyRDLBBIJMZUICPU-AWEZNQCLSA-N
MW486.67 g/mol
LogP4.27
Rot. Bonds10

About 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491363) has the molecular formula C23H30N6O2S2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491363
Molecular FormulaC23H30N6O2S2
Molecular Weight486.67 g/mol
Exact Mass486.19
IUPAC Name2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C23H30N6O2S2/c1-4-18-21(14(2)32-23-26-19(24)13-20(25)27-23)28-22(33-18)15-6-7-16(30-3)17(12-15)31-11-10-29-8-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t14-/m0/s1
InChIKeyRDLBBIJMZUICPU-AWEZNQCLSA-N
XLogP4.27
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491363) is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is RDLBBIJMZUICPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30N6O2S2/c1-4-18-21(14(2)32-23-26-19(24)13-20(25)27-23)28-22(33-18)15-6-7-16(30-3)17(12-15)31-11-10-29-8-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 486.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-ethyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).