2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride

C53H74Cl2F3N9O6S3 — CID 160538871

IUPAC2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride
SMILESCC(C)C1CCCN(c2ccc(F)c(S(C)(=O)=O)c2)C1.CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1ccnc(Cl)n1.Cc1ccnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)n1.Cl
InChIInChI=1S/C19H25FN4O2S.C15H22FNO2S.C14H21FN2O2S.C5H5ClN2.ClH/c1-13(2)17-12-23(9-10-24(17)19-21-8-7-14(3)22-19)15-5-6-16(20)18(11-15)27(4,25)26;1-11(2)12-5-4-8-17(10-12)13-6-7-14(16)15(9-13)20(3,18)19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-4-2-3-7-5(6)8-4;/h5-8,11,13,17H,9-10,12H2,1-4H3;6-7,9,11-12H,4-5,8,10H2,1-3H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2-3H,1H3;1H/t17-;;;;/m0..../s1
InChIKeyUURRGSKLGWYJFD-UYVPJCOTSA-N
MW1157.33 g/mol
LogP9.30
Rot. Bonds10

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

2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride (PubChem CID 160538871) has the molecular formula C53H74Cl2F3N9O6S3 and a molecular weight of 1157.33 g/mol. Its IUPAC name is 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride
PubChem CID160538871
Molecular FormulaC53H74Cl2F3N9O6S3
Molecular Weight1157.33 g/mol
Exact Mass1155.43
IUPAC Name2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride
SMILESCC(C)C1CCCN(c2ccc(F)c(S(C)(=O)=O)c2)C1.CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1ccnc(Cl)n1.Cc1ccnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)n1.Cl
InChIInChI=1S/C19H25FN4O2S.C15H22FNO2S.C14H21FN2O2S.C5H5ClN2.ClH/c1-13(2)17-12-23(9-10-24(17)19-21-8-7-14(3)22-19)15-5-6-16(20)18(11-15)27(4,25)26;1-11(2)12-5-4-8-17(10-12)13-6-7-14(16)15(9-13)20(3,18)19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-4-2-3-7-5(6)8-4;/h5-8,11,13,17H,9-10,12H2,1-4H3;6-7,9,11-12H,4-5,8,10H2,1-3H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2-3H,1H3;1H/t17-;;;;/m0..../s1
InChIKeyUURRGSKLGWYJFD-UYVPJCOTSA-N
XLogP9.30
TPSA178.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.33
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

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Related Compounds

1-(3-methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777205
2-[6-[5-[[2-(2,6-difluorophenyl)-6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]hex-1-ynyl]-2-pyridinyl]-6-N-(3-fluorophenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 123826934
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 139292772
4-N-[3-(tert-butylsulfonylmethyl)phenyl]-6-[2-[[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-2-methylpropyl]-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 153544634
4-N-[3-(cyclopropylmethylsulfonyl)phenyl]-2-N-propan-2-yl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-(3,5-difluorophenyl)-4-N-[(1-methylcyclopropyl)methyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-(5,6-difluoro-3-pyridinyl)-4-N-(2,2-dimethylpropyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;4-N-(2-fluoro-4-pyridinyl)-2-N-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine;2-N-propan-2-yl-4-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
CID 157132092
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
acetyl acetate;[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine;N-[[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methyl]acetamide
CID 157626378
2-chloro-4-(trifluoromethyl)pyrimidine;2-(4-methylpyrimidin-2-yl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
CID 157910473
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
6-(6-amino-2-pyridinyl)-4-N-(3,5-difluorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;4-N-[3-(azetidin-1-ylsulfonyl)phenyl]-6-(6-chloro-2-pyridinyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N-(5-fluoro-3-pyridinyl)-4-N-(2-methylpropyl)-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine;6-(6-chloro-2-pyridinyl)-2-N-propan-2-yl-4-N-[5-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine-2,4-diamine;6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-(3-methylsulfonylphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 161640651
5-bromo-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine;5-chloro-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 161980028
5-Bromo-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine;5-chloro-2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 161980029

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride?
The IUPAC name of 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride (CID 160538871) is 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride.
What is the SMILES notation for 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride?
The canonical SMILES for 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride is CC(C)C1CCCN(c2ccc(F)c(S(C)(=O)=O)c2)C1.CC(C)C1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1.Cc1ccnc(Cl)n1.Cc1ccnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)n1.Cl.
What is the InChIKey of 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride?
The InChIKey is UURRGSKLGWYJFD-UYVPJCOTSA-N. The full InChI is InChI=1S/C19H25FN4O2S.C15H22FNO2S.C14H21FN2O2S.C5H5ClN2.ClH/c1-13(2)17-12-23(9-10-24(17)19-21-8-7-14(3)22-19)15-5-6-16(20)18(11-15)27(4,25)26;1-11(2)12-5-4-8-17(10-12)13-6-7-14(16)15(9-13)20(3,18)19;1-10(2)13-9-17(7-6-16-13)11-4-5-12(15)14(8-11)20(3,18)19;1-4-2-3-7-5(6)8-4;/h5-8,11,13,17H,9-10,12H2,1-4H3;6-7,9,11-12H,4-5,8,10H2,1-3H3;4-5,8,10,13,16H,6-7,9H2,1-3H3;2-3H,1H3;1H/t17-;;;;/m0..../s1.
What are the key properties of 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride?
2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride has a molecular weight of 1157.33 g/mol, XLogP of 9.30, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperazine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;(3R)-1-(4-fluoro-3-methylsulfonylphenyl)-3-propan-2-ylpiperidine;hydrochloride is sourced from PubChem (CID 160538871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).