N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide

C26H33ClN6O4S — CID 145195406

IUPACN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
SMILESCCN(CC)CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)c1
InChIInChI=1S/C26H33ClN6O4S/c1-6-33(7-2)16-24(34)29-18-12-13-20(22(14-18)37-5)31-26-28-15-19(27)25(32-26)30-21-10-8-9-11-23(21)38(35,36)17(3)4/h8-15,17H,6-7,16H2,1-5H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKIVUICYITDDUSG-UHFFFAOYSA-N
MW561.11 g/mol
LogP5.09
Rot. Bonds12

About N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide

N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide (PubChem CID 145195406) has the molecular formula C26H33ClN6O4S and a molecular weight of 561.11 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
PubChem CID145195406
Molecular FormulaC26H33ClN6O4S
Molecular Weight561.11 g/mol
Exact Mass560.20
IUPAC NameN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
SMILESCCN(CC)CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)c1
InChIInChI=1S/C26H33ClN6O4S/c1-6-33(7-2)16-24(34)29-18-12-13-20(22(14-18)37-5)31-26-28-15-19(27)25(32-26)30-21-10-8-9-11-23(21)38(35,36)17(3)4/h8-15,17H,6-7,16H2,1-5H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKIVUICYITDDUSG-UHFFFAOYSA-N
XLogP5.09
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[5-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(dimethylamino)acetamide
CID 176899764
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
CID 155547167
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide?
The IUPAC name of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide (CID 145195406) is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide?
The canonical SMILES for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide is CCN(CC)CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)c1.
What is the InChIKey of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide?
The InChIKey is KIVUICYITDDUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O4S/c1-6-33(7-2)16-24(34)29-18-12-13-20(22(14-18)37-5)31-26-28-15-19(27)25(32-26)30-21-10-8-9-11-23(21)38(35,36)17(3)4/h8-15,17H,6-7,16H2,1-5H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide?
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide has a molecular weight of 561.11 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide is sourced from PubChem (CID 145195406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).