4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine

C38H49Cl3F2N8O4S2 — CID 160959505

IUPAC4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1cnc(Cl)nc1Cl.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl
InChIInChI=1S/C19H24ClFN4O2S.C14H21FN2O2S.C5H4Cl2N2/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-3-2-8-5(7)9-4(3)6/h5-6,9-10,12,16H,7-8,11H2,1-4H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2H,1H3/t16-;13-;/m00./s1
InChIKeySWVFJZHFFOJQQJ-FCUVVQNASA-N
MW890.35 g/mol
LogP7.09
Rot. Bonds7

About 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine

4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine (PubChem CID 160959505) has the molecular formula C38H49Cl3F2N8O4S2 and a molecular weight of 890.35 g/mol. Its IUPAC name is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine.

Molecular Properties

Compound Name4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine
PubChem CID160959505
Molecular FormulaC38H49Cl3F2N8O4S2
Molecular Weight890.35 g/mol
Exact Mass888.24
IUPAC Name4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1cnc(Cl)nc1Cl.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl
InChIInChI=1S/C19H24ClFN4O2S.C14H21FN2O2S.C5H4Cl2N2/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-3-2-8-5(7)9-4(3)6/h5-6,9-10,12,16H,7-8,11H2,1-4H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2H,1H3/t16-;13-;/m00./s1
InChIKeySWVFJZHFFOJQQJ-FCUVVQNASA-N
XLogP7.09
TPSA141.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.35
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine with MolForge

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Related Compounds

(R)-4-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 118883464
(R)-N-((2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl)methyl)methanesulfonamide
CID 137554497
(R)-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl)methanamine
CID 137554493
(3R)-N-(2,5-difluoro-4-methylsulfonylphenyl)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-methylidenepiperidin-3-amine
CID 68212813
4-Chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine
CID 118872066
4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine
CID 130305007
(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine
CID 130308328
[2-[4-(4-Fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanamine
CID 139556883
N-[[2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]methanesulfonamide
CID 139556911
6-(4-aminopyrimidin-2-yl)-2-N-tert-butyl-4-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;6-(4-aminopyrimidin-2-yl)-4-N-(cyclopropylmethyl)-2-N-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine;6-(4-aminopyrimidin-2-yl)-2-N-(3,5-difluorophenyl)-4-N-(2,2-difluoropropyl)-1,3,5-triazine-2,4-diamine;6-(2-aminopyrimidin-4-yl)-4-N-(3,5-difluorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-4-N-(3,5-difluorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-(4,6-dichloro-2-pyridinyl)-4-N-(3-methylsulfonylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 157220485
2-N-tert-butyl-4-N-(3-chloro-5-methylsulfonylphenyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-tert-butyl-4-N-(3,5-difluorophenyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-(3-chloro-5-methylsulfonylphenyl)-4-N-(cyclopropylmethyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;4-N-(cyclopropylmethyl)-2-N-(3,5-difluorophenyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;4-N-(cyclopropylmethyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 158446158
zinc;4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carbonitrile;palladium;tetrakis(triphenylphosphane);dicyanide
CID 160769090

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine?
The IUPAC name of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine (CID 160959505) is 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine.
What is the SMILES notation for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine?
The canonical SMILES for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1cnc(Cl)nc1Cl.Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1Cl.
What is the InChIKey of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine?
The InChIKey is SWVFJZHFFOJQQJ-FCUVVQNASA-N. The full InChI is InChI=1S/C19H24ClFN4O2S.C14H21FN2O2S.C5H4Cl2N2/c1-12(2)16-11-24(14-5-6-15(21)17(9-14)28(4,26)27)7-8-25(16)19-22-10-13(3)18(20)23-19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-3-2-8-5(7)9-4(3)6/h5-6,9-10,12,16H,7-8,11H2,1-4H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2H,1H3/t16-;13-;/m00./s1.
What are the key properties of 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine?
4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine has a molecular weight of 890.35 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidine;2,4-dichloro-5-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine is sourced from PubChem (CID 160959505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).