4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C25H28N6OS — CID 46912278

IUPAC4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2n1
InChIInChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)
InChIKeyGTMDZIKJMWLLBV-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.09
Rot. Bonds7

About 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 46912278) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID46912278
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2n1
InChIInChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31)
InChIKeyGTMDZIKJMWLLBV-UHFFFAOYSA-N
XLogP5.09
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 46912278) is 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2n1.
What is the InChIKey of 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is GTMDZIKJMWLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-2-17-10-13-21-23(26-17)33-25(29-21)31-22-15-19(14-16-6-4-3-5-7-16)28-24(30-22)27-18-8-11-20(32)12-9-18/h3-7,10,13,15,18,20,32H,2,8-9,11-12,14H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 460.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 46912278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).