1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C23H26N4O3S — CID 67432324

IUPAC1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(OCC3CCOC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-9-17(19-12-25-21(31-19)23(28)5-2-6-23)11-18(10-15)26-22-24-7-3-20(27-22)30-14-16-4-8-29-13-16/h3,7,9-12,16,28H,2,4-6,8,13-14H2,1H3,(H,24,26,27)
InChIKeyAINRXJZBPRLACF-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.44
Rot. Bonds7

About 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67432324) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67432324
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(OCC3CCOC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-9-17(19-12-25-21(31-19)23(28)5-2-6-23)11-18(10-15)26-22-24-7-3-20(27-22)30-14-16-4-8-29-13-16/h3,7,9-12,16,28H,2,4-6,8,13-14H2,1H3,(H,24,26,27)
InChIKeyAINRXJZBPRLACF-UHFFFAOYSA-N
XLogP4.44
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67432324) is 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1cc(Nc2nccc(OCC3CCOC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.
What is the InChIKey of 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is AINRXJZBPRLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-9-17(19-12-25-21(31-19)23(28)5-2-6-23)11-18(10-15)26-22-24-7-3-20(27-22)30-14-16-4-8-29-13-16/h3,7,9-12,16,28H,2,4-6,8,13-14H2,1H3,(H,24,26,27).
What are the key properties of 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 438.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67432324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).