2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)

C89H117N27O6S7 — CID 157383303

About 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) (PubChem CID 157383303) has the molecular formula C89H117N27O6S7 and a molecular weight of 1885.57 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)
• PubChem CID: 157383303
• Molecular Formula: C89H117N27O6S7
• Molecular Weight: 1885.57 g/mol
• Exact Mass: 1883.77
• IUPAC Name: 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)
• SMILES: COc1ccc(-c2nc([C@H](C)Oc3nc(C)cc(N)n3)c(C)s2)cc1OCCN1CCC1.Cc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCN(C)CC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C23H29N5O3S.C22H30N8OS2.2C22H29N7OS2/c1-14-12-20(24)26-23(25-14)31-15(2)21-16(3)32-22(27-21)17-6-7-18(29-4)19(13-17)30-11-10-28-8-5-9-28;1-14-20(15(2)33-22-26-17(23)13-18(24)27-22)28-21(32-14)16-4-5-25-19(12-16)31-11-10-30-8-6-29(3)7-9-30;2*1-14-20(15(2)32-22-26-17(23)13-18(24)27-22)28-21(31-14)16-6-7-25-19(12-16)30-11-10-29-8-4-3-5-9-29/h6-7,12-13,15H,5,8-11H2,1-4H3,(H2,24,25,26);4-5,12-13,15H,6-11H2,1-3H3,(H4,23,24,26,27);2*6-7,12-13,15H,3-5,8-11H2,1-2H3,(H4,23,24,26,27)/t4*15-/m0000/s1
• InChIKey: BLDHHCLWTQFUPP-XUNZCLAMSA-N
• XLogP: 15.35
• TPSA: 447.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.57
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) (CID 157383303) is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) is COc1ccc(-c2nc([C@H](C)Oc3nc(C)cc(N)n3)c(C)s2)cc1OCCN1CCC1.Cc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCN(C)CC3)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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine)?

The InChIKey is BLDHHCLWTQFUPP-XUNZCLAMSA-N. The full InChI is InChI=1S/C23H29N5O3S.C22H30N8OS2.2C22H29N7OS2/c1-14-12-20(24)26-23(25-14)31-15(2)21-16(3)32-22(27-21)17-6-7-18(29-4)19(13-17)30-11-10-28-8-5-9-28;1-14-20(15(2)33-22-26-17(23)13-18(24)27-22)28-21(32-14)16-4-5-25-19(12-16)31-11-10-30-8-6-29(3)7-9-30;2*1-14-20(15(2)32-22-26-17(23)13-18(24)27-22)28-21(31-14)16-6-7-25-19(12-16)30-11-10-29-8-4-3-5-9-29/h6-7,12-13,15H,5,8-11H2,1-4H3,(H2,24,25,26);4-5,12-13,15H,6-11H2,1-3H3,(H4,23,24,26,27);2*6-7,12-13,15H,3-5,8-11H2,1-2H3,(H4,23,24,26,27)/t4*15-/m0000/s1.

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

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) has a molecular weight of 1885.57 g/mol, XLogP of 15.35, 33 rotatable bonds, 7 hydrogen bond donors, and 40 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-methyl-1,3-thiazol-4-yl]ethoxy]-6-methylpyrimidin-4-amine;2-[(1S)-1-[5-methyl-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine;bis(2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine) is sourced from PubChem (CID 157383303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).