2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C19H22FN5O2S2 — CID 86223071

IUPAC2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIInChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1
InChIKeyPLRSHXVGFPURIR-LLVKDONJSA-N
MW435.55 g/mol
LogP4.28
Rot. Bonds8

About 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 86223071) has the molecular formula C19H22FN5O2S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID86223071
Molecular FormulaC19H22FN5O2S2
Molecular Weight435.55 g/mol
Exact Mass435.12
IUPAC Name2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF
InChIInChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1
InChIKeyPLRSHXVGFPURIR-LLVKDONJSA-N
XLogP4.28
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)ethan-1-Ol
CID 60202391
2,2'-((4-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-1,2-Phenylene)bis(Oxy))bis(Ethan-1-Ol)
CID 60202413
1-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]-2-Methylpropan-2-Ol
CID 71710912
N-{2-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
CID 73167565
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Methyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60194750
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60202621
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706086
2-[({5-Ethyl-2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706087
N-(2-(3-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)phenoxy)ethyl)methanesulfonamide
CID 73292701
5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenol
CID 73292861
1-(5-(4-(((2,6-Diaminopyrimidin-4-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)-2-Methylpropan-2-Ol
CID 86223070
N-{2-[5-(4-{(1r)-1-[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]ethyl}-5-Methyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
CID 86223073

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 86223071) is 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF.
What is the InChIKey of 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is PLRSHXVGFPURIR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 435.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 86223071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).