2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine

C103H140N22O8S8 — CID 158003154

IUPAC2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C27H37N5O2S2.C26H35N5O2S2.C25H35N7O2S2.C25H33N5O2S2/c1-5-9-23-25(19(3)35-27-29-18(2)16-24(28)30-27)31-26(36-23)20-10-11-21(33-4)22(17-20)34-15-14-32-12-7-6-8-13-32;1-5-8-22-24(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)33-14-13-31-11-6-7-12-31;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;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/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H2,28,29,30);9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29);6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28)/t19-;18-;16-;17-/m1111/s1
InChIKeyFDYYEKKXKZYLDQ-RMSUOLHISA-N
MW2070.93 g/mol
LogP21.15
Rot. Bonds43

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

2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine (PubChem CID 158003154) has the molecular formula C103H140N22O8S8 and a molecular weight of 2070.93 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
PubChem CID158003154
Molecular FormulaC103H140N22O8S8
Molecular Weight2070.93 g/mol
Exact Mass2068.90
IUPAC Name2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCc1sc(-c2ccc(OC)c(OCCN3CCN(C)CC3)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C27H37N5O2S2.C26H35N5O2S2.C25H35N7O2S2.C25H33N5O2S2/c1-5-9-23-25(19(3)35-27-29-18(2)16-24(28)30-27)31-26(36-23)20-10-11-21(33-4)22(17-20)34-15-14-32-12-7-6-8-13-32;1-5-8-22-24(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)33-14-13-31-11-6-7-12-31;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;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/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H2,28,29,30);9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29);6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28)/t19-;18-;16-;17-/m1111/s1
InChIKeyFDYYEKKXKZYLDQ-RMSUOLHISA-N
XLogP21.15
TPSA374.82 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds43
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002070.93
LogP ≤ 521.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine (CID 158003154) is 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine is CCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@@H](C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1[C@@H](C)Sc1nc(C)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-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?
The InChIKey is FDYYEKKXKZYLDQ-RMSUOLHISA-N. The full InChI is InChI=1S/C27H37N5O2S2.C26H35N5O2S2.C25H35N7O2S2.C25H33N5O2S2/c1-5-9-23-25(19(3)35-27-29-18(2)16-24(28)30-27)31-26(36-23)20-10-11-21(33-4)22(17-20)34-15-14-32-12-7-6-8-13-32;1-5-8-22-24(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)33-14-13-31-11-6-7-12-31;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;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/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H2,28,29,30);9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29);6-7,14-16H,5,8-13H2,1-4H3,(H4,26,27,28,29);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28)/t19-;18-;16-;17-/m1111/s1.
What are the key properties of 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine?
2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine has a molecular weight of 2070.93 g/mol, XLogP of 21.15, 43 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;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-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine;2-[(1R)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 158003154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).