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

C26H21Cl2FN6O3S — CID 57463107

IUPACN-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1
InChIInChI=1S/C26H21Cl2FN6O3S/c27-17-12-18(28)14-21(13-17)39(36,37)34-9-1-2-20(15-34)31-25-30-8-7-22(32-25)24-23(16-3-5-19(29)6-4-16)33-26-35(24)10-11-38-26/h3-8,10-14,20H,1-2,9,15H2,(H,30,31,32)/t20-/m1/s1
InChIKeySHVNMCLQEDVBSM-HXUWFJFHSA-N
MW587.46 g/mol
LogP5.76
Rot. Bonds6

About 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

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 (PubChem CID 57463107) has the molecular formula C26H21Cl2FN6O3S and a molecular weight of 587.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
PubChem CID57463107
Molecular FormulaC26H21Cl2FN6O3S
Molecular Weight587.46 g/mol
Exact Mass586.08
IUPAC NameN-[(3R)-1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1
InChIInChI=1S/C26H21Cl2FN6O3S/c27-17-12-18(28)14-21(13-17)39(36,37)34-9-1-2-20(15-34)31-25-30-8-7-22(32-25)24-23(16-3-5-19(29)6-4-16)33-26-35(24)10-11-38-26/h3-8,10-14,20H,1-2,9,15H2,(H,30,31,32)/t20-/m1/s1
InChIKeySHVNMCLQEDVBSM-HXUWFJFHSA-N
XLogP5.76
TPSA105.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
CID 59408983
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
[(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
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-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 57433727
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
N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-[6-[4-(nitrosomethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 91556409
4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463152
benzenesulfinate;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 158637431
disodium;[3-[5-[2-[[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]methyl phosphate
CID 75237644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H](Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)C1.
What is the InChIKey of 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?
The InChIKey is SHVNMCLQEDVBSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O3S/c27-17-12-18(28)14-21(13-17)39(36,37)34-9-1-2-20(15-34)31-25-30-8-7-22(32-25)24-23(16-3-5-19(29)6-4-16)33-26-35(24)10-11-38-26/h3-8,10-14,20H,1-2,9,15H2,(H,30,31,32)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 587.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57463107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).