4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate

C26H24F2N6O3S — CID 160875997

IUPAC4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate
SMILESO.O=S(c1ccc(F)cc1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1
InChIInChI=1S/C26H22F2N6O2S.H2O/c27-18-5-3-17(4-6-18)23-24(34-14-15-36-26(34)32-23)22-11-12-29-25(31-22)30-20-2-1-13-33(16-20)37(35)21-9-7-19(28)8-10-21;/h3-12,14-15,20H,1-2,13,16H2,(H,29,30,31);1H2/t20-,37?;/m1./s1
InChIKeyDEIZFZAUTMIHQL-FEFFJLBSSA-N
MW538.58 g/mol
LogP4.10
Rot. Bonds6

About 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate

4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate (PubChem CID 160875997) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate
PubChem CID160875997
Molecular FormulaC26H24F2N6O3S
Molecular Weight538.58 g/mol
Exact Mass538.16
IUPAC Name4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate
SMILESO.O=S(c1ccc(F)cc1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1
InChIInChI=1S/C26H22F2N6O2S.H2O/c27-18-5-3-17(4-6-18)23-24(34-14-15-36-26(34)32-23)22-11-12-29-25(31-22)30-20-2-1-13-33(16-20)37(35)21-9-7-19(28)8-10-21;/h3-12,14-15,20H,1-2,13,16H2,(H,29,30,31);1H2/t20-,37?;/m1./s1
InChIKeyDEIZFZAUTMIHQL-FEFFJLBSSA-N
XLogP4.10
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-methylpiperidin-3-yl]pyrimidin-2-amine
CID 143567388
[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 57463092
N-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 57463107
benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 158637431
2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 58541830
(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 58541735
N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 143219831
1-[4-[[4-[6-(2,4-difluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 57433755
N-cyclopentyl-4-[2-(4-fluorophenyl)-6-morpholin-4-ylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 10276224
2-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethoxy]ethanol
CID 58541744
6-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]hexan-1-ol
CID 58541626
2-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 58541655

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate?
The IUPAC name of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate (CID 160875997) is 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate.
What is the SMILES notation for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate?
The canonical SMILES for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate is O.O=S(c1ccc(F)cc1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1.
What is the InChIKey of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate?
The InChIKey is DEIZFZAUTMIHQL-FEFFJLBSSA-N. The full InChI is InChI=1S/C26H22F2N6O2S.H2O/c27-18-5-3-17(4-6-18)23-24(34-14-15-36-26(34)32-23)22-11-12-29-25(31-22)30-20-2-1-13-33(16-20)37(35)21-9-7-19(28)8-10-21;/h3-12,14-15,20H,1-2,13,16H2,(H,29,30,31);1H2/t20-,37?;/m1./s1.
What are the key properties of 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate?
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate has a molecular weight of 538.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-1-(4-fluorophenyl)sulfinylpiperidin-3-yl]pyrimidin-2-amine;hydrate is sourced from PubChem (CID 160875997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).