2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C23H30N6O2S2 — CID 122491360

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-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)cc1OCCN1CCCC1
InChIInChI=1S/C23H30N6O2S2/c1-14-21(15(2)33-23-26-19(24)13-20(25)27-23)28-22(32-14)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t15-/m0/s1
InChIKeyJDJZKQCKUCYEKM-HNNXBMFYSA-N
MW486.67 g/mol
LogP4.41
Rot. Bonds9

About 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491360) has the molecular formula C23H30N6O2S2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491360
Molecular FormulaC23H30N6O2S2
Molecular Weight486.67 g/mol
Exact Mass486.19
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-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)cc1OCCN1CCCC1
InChIInChI=1S/C23H30N6O2S2/c1-14-21(15(2)33-23-26-19(24)13-20(25)27-23)28-22(32-14)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t15-/m0/s1
InChIKeyJDJZKQCKUCYEKM-HNNXBMFYSA-N
XLogP4.41
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine with MolForge

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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
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
4-[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]morpholine
CID 653894

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491360) is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-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)cc1OCCN1CCCC1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is JDJZKQCKUCYEKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N6O2S2/c1-14-21(15(2)33-23-26-19(24)13-20(25)27-23)28-22(32-14)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 486.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).