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

C23H28ClN5O3S — CID 145170237

IUPAC2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H28ClN5O3S/c1-4-32-20-10-9-16(11-12-25)13-19(20)28-23-26-14-17(24)22(29-23)27-18-7-5-6-8-21(18)33(30,31)15(2)3/h5-10,13-15H,4,11-12,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyCJOCSKCPBQNYHM-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.70
Rot. Bonds10

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

2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 145170237) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID145170237
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H28ClN5O3S/c1-4-32-20-10-9-16(11-12-25)13-19(20)28-23-26-14-17(24)22(29-23)27-18-7-5-6-8-21(18)33(30,31)15(2)3/h5-10,13-15H,4,11-12,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyCJOCSKCPBQNYHM-UHFFFAOYSA-N
XLogP4.70
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.70
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-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
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-[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
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
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
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 145170237) is 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CCOc1ccc(CCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CJOCSKCPBQNYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-4-32-20-10-9-16(11-12-25)13-19(20)28-23-26-14-17(24)22(29-23)27-18-7-5-6-8-21(18)33(30,31)15(2)3/h5-10,13-15H,4,11-12,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[5-(2-aminoethyl)-2-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 490.03 g/mol, XLogP of 4.70, 10 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-ethoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145170237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).