1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C24H27F2N5O2S — CID 77291242

IUPAC1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(OCCN3CC(F)C(F)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C24H27F2N5O2S/c1-15-9-16(20-12-28-22(34-20)24(32)4-2-5-24)11-17(10-15)29-23-27-6-3-21(30-23)33-8-7-31-13-18(25)19(26)14-31/h3,6,9-12,18-19,32H,2,4-5,7-8,13-14H2,1H3,(H,27,29,30)
InChIKeySCIYLZDOEGCXNN-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.39
Rot. Bonds8

About 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 77291242) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID77291242
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(OCCN3CC(F)C(F)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C24H27F2N5O2S/c1-15-9-16(20-12-28-22(34-20)24(32)4-2-5-24)11-17(10-15)29-23-27-6-3-21(30-23)33-8-7-31-13-18(25)19(26)14-31/h3,6,9-12,18-19,32H,2,4-5,7-8,13-14H2,1H3,(H,27,29,30)
InChIKeySCIYLZDOEGCXNN-UHFFFAOYSA-N
XLogP4.39
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US8759366, 2-(5-{3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl}-1,3-thiazol-2-yl)propane-1,2-dial
CID 67432076
4-{[2-({3-Methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl}amino)pyrimidin-4-yl]oxy}cyclohexanol
CID 58456384
1,1,1-Trifluoro-2-[5-[3-[(5-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67247929
1-(2-Hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 67248145
1,1,1-Trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67249534
1,1,1-Trifluoro-2-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67249640
5-[5-[3-[(5-Fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one
CID 67257023
3-Methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 67257602
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67257707
1-[5-[3-[(5-Fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
CID 67258185
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67259097
3-Hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 67260991

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 77291242) is 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1cc(Nc2nccc(OCCN3CC(F)C(F)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.
What is the InChIKey of 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is SCIYLZDOEGCXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c1-15-9-16(20-12-28-22(34-20)24(32)4-2-5-24)11-17(10-15)29-23-27-6-3-21(30-23)33-8-7-31-13-18(25)19(26)14-31/h3,6,9-12,18-19,32H,2,4-5,7-8,13-14H2,1H3,(H,27,29,30).
What are the key properties of 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 487.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[[4-[2-(3,4-difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 77291242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).