2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C22H25ClFN5O3S — CID 122629188

IUPAC2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyRTQRIPALPGYRNN-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.45
Rot. Bonds9

About 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122629188) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122629188
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyRTQRIPALPGYRNN-UHFFFAOYSA-N
XLogP4.45
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-[5-[2-(ethylamino)ethyl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 160600986
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145170237
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449931
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide
CID 145170264
N-[2-[3-[[5-chloro-4-(2-fluoro-6-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 122629177
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[5-(2-aminoethyl)-2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449961
5-chloro-2-N-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
CID 161298186
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
2-N-[5-(2-aminoethyl)-2-methoxy-4-(2-methyl-2H-imidazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449997
CID 88854431
CID 88854431

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122629188) is 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccc(F)cc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is RTQRIPALPGYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)20-11-15(24)5-6-17(20)27-21-16(23)12-26-22(29-21)28-18-10-14(8-9-25)4-7-19(18)32-3/h4-7,10-13H,8-9,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 493.99 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122629188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).