N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine

C25H33F3N6O4S — CID 176586806

IUPACN-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNCCN1c1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)CC2)cc1
InChIInChI=1S/C25H33F3N6O4S/c1-17-14-29-9-12-34(17)19-2-4-21(5-3-19)39(35,36)33-10-6-18(7-11-33)31-24-30-15-22(25(26,27)28)23(32-24)38-20-8-13-37-16-20/h2-5,15,17-18,20,29H,6-14,16H2,1H3,(H,30,31,32)/t17-,20-/m0/s1
InChIKeyZZHNVRBQFIMWOU-PXNSSMCTSA-N
MW570.64 g/mol
LogP2.73
Rot. Bonds7

About N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 176586806) has the molecular formula C25H33F3N6O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID176586806
Molecular FormulaC25H33F3N6O4S
Molecular Weight570.64 g/mol
Exact Mass570.22
IUPAC NameN-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1CNCCN1c1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)CC2)cc1
InChIInChI=1S/C25H33F3N6O4S/c1-17-14-29-9-12-34(17)19-2-4-21(5-3-19)39(35,36)33-10-6-18(7-11-33)31-24-30-15-22(25(26,27)28)23(32-24)38-20-8-13-37-16-20/h2-5,15,17-18,20,29H,6-14,16H2,1H3,(H,30,31,32)/t17-,20-/m0/s1
InChIKeyZZHNVRBQFIMWOU-PXNSSMCTSA-N
XLogP2.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-[(3R)-pyrrolidin-3-yl]phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444998
4-[(3S)-oxolan-3-yl]oxy-N-[1-[4-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164855022
N-[1-[methylidene-(3-methylphenyl)-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952657
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 170429987
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444852
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxycycloheptan-1-ol
CID 167090100
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 167090231
4-N-(2,2-difluorocyclopentyl)-2-N-[1-(4-piperidin-4-ylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 176586748
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 62674069
5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 177300254
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine (CID 176586806) is N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1CNCCN1c1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(O[C@H]4CCOC4)n3)CC2)cc1.
What is the InChIKey of N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZZHNVRBQFIMWOU-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H33F3N6O4S/c1-17-14-29-9-12-34(17)19-2-4-21(5-3-19)39(35,36)33-10-6-18(7-11-33)31-24-30-15-22(25(26,27)28)23(32-24)38-20-8-13-37-16-20/h2-5,15,17-18,20,29H,6-14,16H2,1H3,(H,30,31,32)/t17-,20-/m0/s1.
What are the key properties of N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 570.64 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 176586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).