2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)

C101H138N24O8S8 — CID 158146516

About 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)

2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) (PubChem CID 158146516) has the molecular formula C101H138N24O8S8 and a molecular weight of 2072.91 g/mol. Its IUPAC name is 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)
• PubChem CID: 158146516
• Molecular Formula: C101H138N24O8S8
• Molecular Weight: 2072.91 g/mol
• Exact Mass: 2070.89
• IUPAC Name: 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)
• SMILES: CCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)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(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
• InChI: InChI=1S/C26H35N5O2S2.C25H35N7O2S2.2C25H34N6O2S2/c1-5-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-7-6-8-12-31;1-5-20-23(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;2*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/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29);6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);2*8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29)/t18-;3*16-/m1111/s1
• InChIKey: FUOURBXHDNPBKE-BONFVXHQSA-N
• XLogP: 19.70
• TPSA: 426.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.91
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) (CID 158146516) is 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) is CCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)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(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.

What is the InChIKey of 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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 FUOURBXHDNPBKE-BONFVXHQSA-N. The full InChI is InChI=1S/C26H35N5O2S2.C25H35N7O2S2.2C25H34N6O2S2/c1-5-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-7-6-8-12-31;1-5-20-23(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;2*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/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29);6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);2*8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29)/t18-;3*16-/m1111/s1.

What are the key properties of 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)?

2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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 2072.91 g/mol, XLogP of 19.70, 40 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-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-[(1R)-1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;bis(2-[(1R)-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 158146516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).