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

C78H105N15O6S6 — CID 159841758

IUPAC2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C27H37N5O2S2.C26H35N5O2S2.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;1-5-7-21-23(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);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28)
InChIKeyNOTNQLJVHJRHBG-UHFFFAOYSA-N
MW1541.20 g/mol
LogP17.34
Rot. Bonds33

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

2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 159841758) has the molecular formula C78H105N15O6S6 and a molecular weight of 1541.20 g/mol. Its IUPAC name is 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID159841758
Molecular FormulaC78H105N15O6S6
Molecular Weight1541.20 g/mol
Exact Mass1539.67
IUPAC Name2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C27H37N5O2S2.C26H35N5O2S2.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;1-5-7-21-23(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);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28)
InChIKeyNOTNQLJVHJRHBG-UHFFFAOYSA-N
XLogP17.34
TPSA259.17 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.20
LogP ≤ 517.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (CID 159841758) is 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is CCCc1sc(-c2ccc(OC)c(OCCN3CCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.
What is the InChIKey of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is NOTNQLJVHJRHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S2.C26H35N5O2S2.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;1-5-7-21-23(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);8-9,14-15,17H,5-7,10-13H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 1541.20 g/mol, XLogP of 17.34, 33 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 159841758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).