4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one

C24H27N5O3S — CID 70926557

IUPAC4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(Nc2nccc(OCC3CC(=O)N(C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C24H27N5O3S/c1-15-8-17(19-12-26-22(33-19)24(31)5-3-6-24)11-18(9-15)27-23-25-7-4-20(28-23)32-14-16-10-21(30)29(2)13-16/h4,7-9,11-12,16,31H,3,5-6,10,13-14H2,1-2H3,(H,25,27,28)
InChIKeyHYFQUTLYFNTBTA-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.88
Rot. Bonds7

About 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one

4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 70926557) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one
PubChem CID70926557
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCc1cc(Nc2nccc(OCC3CC(=O)N(C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C24H27N5O3S/c1-15-8-17(19-12-26-22(33-19)24(31)5-3-6-24)11-18(9-15)27-23-25-7-4-20(28-23)32-14-16-10-21(30)29(2)13-16/h4,7-9,11-12,16,31H,3,5-6,10,13-14H2,1-2H3,(H,25,27,28)
InChIKeyHYFQUTLYFNTBTA-UHFFFAOYSA-N
XLogP3.88
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67432324
1-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67433915
4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67432211
tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate
CID 67247949
4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol
CID 67430566
1-[5-[3-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 123210602
methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]propanoate
CID 67248808
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424
carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol
CID 122667763
cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 67431483
2-hydroxy-1-[(4S)-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]ethanone
CID 67432985
2-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-yl]acetic acid
CID 67432875

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one (CID 70926557) is 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one is Cc1cc(Nc2nccc(OCC3CC(=O)N(C)C3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.
What is the InChIKey of 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is HYFQUTLYFNTBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15-8-17(19-12-26-22(33-19)24(31)5-3-6-24)11-18(9-15)27-23-25-7-4-20(28-23)32-14-16-10-21(30)29(2)13-16/h4,7-9,11-12,16,31H,3,5-6,10,13-14H2,1-2H3,(H,25,27,28).
What are the key properties of 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one?
4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 465.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 70926557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).