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

C46H66N14O3S4 — CID 145138396

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

2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 145138396) has the molecular formula C46H66N14O3S4 and a molecular weight of 991.40 g/mol. Its IUPAC name is 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• PubChem CID: 145138396
• Molecular Formula: C46H66N14O3S4
• Molecular Weight: 991.40 g/mol
• Exact Mass: 990.43
• IUPAC Name: 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• SMILES: CC.CCCC1=C(CSc2nc(N)cc(N)n2)NC(c2ccc(OC)c(OCCN3CCN(C)CC3)c2)S1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1CSc1nc(N)cc(N)n1
• InChI: InChI=1S/C25H37N7O2S2.C19H23N7OS2.C2H6/c1-4-5-21-18(16-35-25-29-22(26)15-23(27)30-25)28-24(36-21)17-6-7-19(33-3)20(14-17)34-13-12-32-10-8-31(2)9-11-32;1-12-14(11-28-19-24-15(20)10-16(21)25-19)23-18(29-12)13-3-4-22-17(9-13)27-8-7-26-5-2-6-26;1-2/h6-7,14-15,24,28H,4-5,8-13,16H2,1-3H3,(H4,26,27,29,30);3-4,9-10H,2,5-8,11H2,1H3,(H4,20,21,24,25);1-2H3
• InChIKey: HEEMPUUASIGVMF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 230.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.40
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 145138396) is 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CC.CCCC1=C(CSc2nc(N)cc(N)n2)NC(c2ccc(OC)c(OCCN3CCN(C)CC3)c2)S1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1CSc1nc(N)cc(N)n1.

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

The InChIKey is HEEMPUUASIGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O2S2.C19H23N7OS2.C2H6/c1-4-5-21-18(16-35-25-29-22(26)15-23(27)30-25)28-24(36-21)17-6-7-19(33-3)20(14-17)34-13-12-32-10-8-31(2)9-11-32;1-12-14(11-28-19-24-15(20)10-16(21)25-19)23-18(29-12)13-3-4-22-17(9-13)27-8-7-26-5-2-6-26;1-2/h6-7,14-15,24,28H,4-5,8-13,16H2,1-3H3,(H4,26,27,29,30);3-4,9-10H,2,5-8,11H2,1H3,(H4,20,21,24,25);1-2H3.

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

2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 991.40 g/mol, XLogP of 7.29, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;ethane;2-[[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145138396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).