2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C22H25ClFN5O3S — CID 122629176

IUPAC2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)19-6-4-5-16(24)20(19)28-21-15(23)12-26-22(29-21)27-17-11-14(9-10-25)7-8-18(17)32-3/h4-8,11-13H,9-10,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyWKDWSBOPBRZOTH-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.45
Rot. Bonds9

About 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122629176) 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-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122629176
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)19-6-4-5-16(24)20(19)28-21-15(23)12-26-22(29-21)27-17-11-14(9-10-25)7-8-18(17)32-3/h4-8,11-13H,9-10,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyWKDWSBOPBRZOTH-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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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122629176) is 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2c(F)cccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WKDWSBOPBRZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-13(2)33(30,31)19-6-4-5-16(24)20(19)28-21-15(23)12-26-22(29-21)27-17-11-14(9-10-25)7-8-18(17)32-3/h4-8,11-13H,9-10,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(2-fluoro-6-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-(2-fluoro-6-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122629176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).