1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol

C22H29N5O3S2 — CID 86223070

IUPAC1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1
InChIInChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKeyVSEGZQPURWAQMY-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.17
Rot. Bonds10

About 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol

1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol (PubChem CID 86223070) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol
PubChem CID86223070
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1
InChIInChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
InChIKeyVSEGZQPURWAQMY-UHFFFAOYSA-N
XLogP4.17
TPSA129.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol (CID 86223070) is 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol is CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1.
What is the InChIKey of 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol?
The InChIKey is VSEGZQPURWAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27).
What are the key properties of 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol?
1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol has a molecular weight of 475.64 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 86223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).