cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C26H28N4O4S — CID 122670156

IUPACcis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nc(C)c3occc3n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H28N4O4S/c1-14-9-16(11-17(10-14)29-24-28-15(2)21-19(30-24)6-8-34-21)20-12-27-23(35-20)26(33)7-5-18(22(31)32)25(3,4)13-26/h6,8-12,18,33H,5,7,13H2,1-4H3,(H,31,32)(H,28,29,30)/t18-,26-/m1/s1
InChIKeyNLJOPMIQVPXQNY-WXTAPIANSA-N
MW492.60 g/mol
LogP5.81
Rot. Bonds5

About cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 122670156) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID122670156
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nc(C)c3occc3n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
InChIInChI=1S/C26H28N4O4S/c1-14-9-16(11-17(10-14)29-24-28-15(2)21-19(30-24)6-8-34-21)20-12-27-23(35-20)26(33)7-5-18(22(31)32)25(3,4)13-26/h6,8-12,18,33H,5,7,13H2,1-4H3,(H,31,32)(H,28,29,30)/t18-,26-/m1/s1
InChIKeyNLJOPMIQVPXQNY-WXTAPIANSA-N
XLogP5.81
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 122670156) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nc(C)c3occc3n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1.
What is the InChIKey of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NLJOPMIQVPXQNY-WXTAPIANSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-14-9-16(11-17(10-14)29-24-28-15(2)21-19(30-24)6-8-34-21)20-12-27-23(35-20)26(33)7-5-18(22(31)32)25(3,4)13-26/h6,8-12,18,33H,5,7,13H2,1-4H3,(H,31,32)(H,28,29,30)/t18-,26-/m1/s1.
What are the key properties of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[(4-methylfuro[3,2-d]pyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122670156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).