(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C28H25FN6O2S — CID 59023382

IUPAC(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)C1
InChIInChI=1S/C28H25FN6O2S/c29-19-7-9-20(10-8-19)31-26(37)18-4-1-5-21(15-18)32-27-30-12-11-23(33-27)25-24(17-3-2-6-22(36)16-17)34-28-35(25)13-14-38-28/h2-3,6-14,16,18,21,36H,1,4-5,15H2,(H,31,37)(H,30,32,33)/t18?,21-/m1/s1
InChIKeyXUBQBSWCDYHOMP-BDPMCISCSA-N
MW528.61 g/mol
LogP5.97
Rot. Bonds6

About (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 59023382) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID59023382
Molecular FormulaC28H25FN6O2S
Molecular Weight528.61 g/mol
Exact Mass528.17
IUPAC Name(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)C1
InChIInChI=1S/C28H25FN6O2S/c29-19-7-9-20(10-8-19)31-26(37)18-4-1-5-21(15-18)32-27-30-12-11-23(33-27)25-24(17-3-2-6-22(36)16-17)34-28-35(25)13-14-38-28/h2-3,6-14,16,18,21,36H,1,4-5,15H2,(H,31,37)(H,30,32,33)/t18?,21-/m1/s1
InChIKeyXUBQBSWCDYHOMP-BDPMCISCSA-N
XLogP5.97
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 59023382) is (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C(Nc1ccc(F)cc1)C1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)C1.
What is the InChIKey of (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is XUBQBSWCDYHOMP-BDPMCISCSA-N. The full InChI is InChI=1S/C28H25FN6O2S/c29-19-7-9-20(10-8-19)31-26(37)18-4-1-5-21(15-18)32-27-30-12-11-23(33-27)25-24(17-3-2-6-22(36)16-17)34-28-35(25)13-14-38-28/h2-3,6-14,16,18,21,36H,1,4-5,15H2,(H,31,37)(H,30,32,33)/t18?,21-/m1/s1.
What are the key properties of (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
(3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-fluorophenyl)-3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59023382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).