2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

C48H68N14O3S4 — CID 145350054

About 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 145350054) has the molecular formula C48H68N14O3S4 and a molecular weight of 1017.43 g/mol. Its IUPAC name is 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
• PubChem CID: 145350054
• Molecular Formula: C48H68N14O3S4
• Molecular Weight: 1017.43 g/mol
• Exact Mass: 1016.45
• IUPAC Name: 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
• SMILES: CC.CCCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C26H37N7O2S2.C20H25N7OS2.C2H6/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33;1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27;1-2/h7-8,15-17H,5-6,9-14H2,1-4H3,(H4,27,28,29,30);4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25);1-2H3
• InChIKey: YYAQMHCFAGWLOX-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 231.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.43
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (CID 145350054) is 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is CC.CCCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.

What is the InChIKey of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

The InChIKey is YYAQMHCFAGWLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2S2.C20H25N7OS2.C2H6/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33;1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27;1-2/h7-8,15-17H,5-6,9-14H2,1-4H3,(H4,27,28,29,30);4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25);1-2H3.

What are the key properties of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?

2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 1017.43 g/mol, XLogP of 8.64, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145350054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).