6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine

C17H19FN6O2S2 — CID 73293188

IUPAC6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCCF
InChIInChI=1S/C17H19FN6O2S2/c1-25-12-4-3-10(7-13(12)26-6-2-5-18)14-21-11(8-27-14)9-28-17-23-15(19)22-16(20)24-17/h3-4,7-8H,2,5-6,9H2,1H3,(H4,19,20,22,23,24)
InChIKeyNWPMIIVJFOGBIC-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.20
Rot. Bonds9

About 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine

6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 73293188) has the molecular formula C17H19FN6O2S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
PubChem CID73293188
Molecular FormulaC17H19FN6O2S2
Molecular Weight422.51 g/mol
Exact Mass422.10
IUPAC Name6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCCF
InChIInChI=1S/C17H19FN6O2S2/c1-25-12-4-3-10(7-13(12)26-6-2-5-18)14-21-11(8-27-14)9-28-17-23-15(19)22-16(20)24-17/h3-4,7-8H,2,5-6,9H2,1H3,(H4,19,20,22,23,24)
InChIKeyNWPMIIVJFOGBIC-UHFFFAOYSA-N
XLogP3.20
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-amine
CID 332397
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
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 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine (CID 73293188) is 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine is COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCCF.
What is the InChIKey of 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NWPMIIVJFOGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2S2/c1-25-12-4-3-10(7-13(12)26-6-2-5-18)14-21-11(8-27-14)9-28-17-23-15(19)22-16(20)24-17/h3-4,7-8H,2,5-6,9H2,1H3,(H4,19,20,22,23,24).
What are the key properties of 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine?
6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 422.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 73293188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).