2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C99H134N24O9S8 — CID 157308578

About 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 157308578) has the molecular formula C99H134N24O9S8 and a molecular weight of 2060.86 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• PubChem CID: 157308578
• Molecular Formula: C99H134N24O9S8
• Molecular Weight: 2060.86 g/mol
• Exact Mass: 2058.85
• IUPAC Name: 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
• SMILES: CCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@H](C)Sc1nc(C)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C25H35N7O2S2.C25H34N6O2S2.C25H33N5O2S2.C24H32N6O3S2/c1-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(33-4)19(14-17)34-13-12-32-10-8-31(3)9-11-32;1-4-20-23(16(2)34-25-28-21(26)15-22(27)29-25)30-24(35-20)17-8-9-18(32-3)19(14-17)33-13-12-31-10-6-5-7-11-31;1-5-7-21-23(17(3)33-25-27-16(2)14-22(26)28-25)29-24(34-21)18-8-9-19(31-4)20(15-18)32-13-12-30-10-6-11-30;1-4-19-22(15(2)34-24-27-20(25)14-21(26)28-24)29-23(35-19)16-5-6-17(31-3)18(13-16)33-12-9-30-7-10-32-11-8-30/h6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28);5-6,13-15H,4,7-12H2,1-3H3,(H4,25,26,27,28)/t2*16-;17-;15-/m0000/s1
• InChIKey: BCTSXJBGQXFXGB-QCSCKSTNSA-N
• XLogP: 18.16
• TPSA: 436.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 41
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.86
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-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-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 157308578) is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-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-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-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-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@H](C)Sc1nc(C)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)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-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

The InChIKey is BCTSXJBGQXFXGB-QCSCKSTNSA-N. The full InChI is InChI=1S/C25H35N7O2S2.C25H34N6O2S2.C25H33N5O2S2.C24H32N6O3S2/c1-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(33-4)19(14-17)34-13-12-32-10-8-31(3)9-11-32;1-4-20-23(16(2)34-25-28-21(26)15-22(27)29-25)30-24(35-20)17-8-9-18(32-3)19(14-17)33-13-12-31-10-6-5-7-11-31;1-5-7-21-23(17(3)33-25-27-16(2)14-22(26)28-25)29-24(34-21)18-8-9-19(31-4)20(15-18)32-13-12-30-10-6-11-30;1-4-19-22(15(2)34-24-27-20(25)14-21(26)28-24)29-23(35-19)16-5-6-17(31-3)18(13-16)33-12-9-30-7-10-32-11-8-30/h6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28);5-6,13-15H,4,7-12H2,1-3H3,(H4,25,26,27,28)/t2*16-;17-;15-/m0000/s1.

What are the key properties of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 2060.86 g/mol, XLogP of 18.16, 41 rotatable bonds, 7 hydrogen bond donors, and 41 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-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 157308578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).