5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H28ClN7O3S — CID 134449931

IUPAC5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2ncccn2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H28ClN7O3S/c1-17(2)38(35,36)23-8-5-4-7-20(23)32-24-19(27)16-31-26(34-24)33-21-15-18(9-10-22(21)37-3)11-14-30-25-28-12-6-13-29-25/h4-10,12-13,15-17H,11,14H2,1-3H3,(H,28,29,30)(H2,31,32,33,34)
InChIKeyQDCQSLLXPYSDTE-UHFFFAOYSA-N
MW554.08 g/mol
LogP5.25
Rot. Bonds11

About 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134449931) has the molecular formula C26H28ClN7O3S and a molecular weight of 554.08 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134449931
Molecular FormulaC26H28ClN7O3S
Molecular Weight554.08 g/mol
Exact Mass553.17
IUPAC Name5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2ncccn2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H28ClN7O3S/c1-17(2)38(35,36)23-8-5-4-7-20(23)32-24-19(27)16-31-26(34-24)33-21-15-18(9-10-22(21)37-3)11-14-30-25-28-12-6-13-29-25/h4-10,12-13,15-17H,11,14H2,1-3H3,(H,28,29,30)(H2,31,32,33,34)
InChIKeyQDCQSLLXPYSDTE-UHFFFAOYSA-N
XLogP5.25
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.08
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
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-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-[5-(2-aminoethyl)-2-methoxyphenyl]-5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122629188
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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-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
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048550
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-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(CCNc2ncccn2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QDCQSLLXPYSDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3S/c1-17(2)38(35,36)23-8-5-4-7-20(23)32-24-19(27)16-31-26(34-24)33-21-15-18(9-10-22(21)37-3)11-14-30-25-28-12-6-13-29-25/h4-10,12-13,15-17H,11,14H2,1-3H3,(H,28,29,30)(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 554.08 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).