5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide

C28H32ClN7O4S — CID 71133785

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide
SMILESCc1cc(-c2cc(COC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C(N)=O)n[nH]1
InChIInChI=1S/C28H32ClN7O4S/c1-15(2)40-14-18-11-19(24-10-17(5)35-36-24)20(26(30)37)12-23(18)33-28-31-13-21(29)27(34-28)32-22-8-6-7-9-25(22)41(38,39)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,30,37)(H,35,36)(H2,31,32,33,34)
InChIKeyHQXCNBPKAXHTLV-UHFFFAOYSA-N
MW598.13 g/mol
LogP5.52
Rot. Bonds11

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide (PubChem CID 71133785) has the molecular formula C28H32ClN7O4S and a molecular weight of 598.13 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide
PubChem CID71133785
Molecular FormulaC28H32ClN7O4S
Molecular Weight598.13 g/mol
Exact Mass597.19
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide
SMILESCc1cc(-c2cc(COC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C(N)=O)n[nH]1
InChIInChI=1S/C28H32ClN7O4S/c1-15(2)40-14-18-11-19(24-10-17(5)35-36-24)20(26(30)37)12-23(18)33-28-31-13-21(29)27(34-28)32-22-8-6-7-9-25(22)41(38,39)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,30,37)(H,35,36)(H2,31,32,33,34)
InChIKeyHQXCNBPKAXHTLV-UHFFFAOYSA-N
XLogP5.52
TPSA164.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.13
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-4-(propan-2-yloxymethyl)benzamide
CID 123447999
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
CID 123745463
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide
CID 87402974
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
2-N-[5-[(Z)-3-aminobut-2-enimidoyl]-4-methyl-2-propan-2-yloxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 143694652
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide (CID 71133785) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide is Cc1cc(-c2cc(COC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C(N)=O)n[nH]1.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide?
The InChIKey is HQXCNBPKAXHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4S/c1-15(2)40-14-18-11-19(24-10-17(5)35-36-24)20(26(30)37)12-23(18)33-28-31-13-21(29)27(34-28)32-22-8-6-7-9-25(22)41(38,39)16(3)4/h6-13,15-16H,14H2,1-5H3,(H2,30,37)(H,35,36)(H2,31,32,33,34).
What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide has a molecular weight of 598.13 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(5-methyl-1H-pyrazol-3-yl)-4-(propan-2-yloxymethyl)benzamide is sourced from PubChem (CID 71133785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).