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

C28H32ClN7O4S — CID 25160676

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1cc(C)[nH]n1
InChIInChI=1S/C28H32ClN7O4S/c1-15(2)40-24-13-18(22-11-17(5)35-36-22)19(27(37)30-6)12-23(24)33-28-31-14-20(29)26(34-28)32-21-9-7-8-10-25(21)41(38,39)16(3)4/h7-16H,1-6H3,(H,30,37)(H,35,36)(H2,31,32,33,34)
InChIKeyXNUMSDWZLLVULT-UHFFFAOYSA-N
MW598.13 g/mol
LogP5.64
Rot. Bonds10

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

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide (PubChem CID 25160676) 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]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide
PubChem CID25160676
Molecular FormulaC28H32ClN7O4S
Molecular Weight598.13 g/mol
Exact Mass597.19
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1cc(C)[nH]n1
InChIInChI=1S/C28H32ClN7O4S/c1-15(2)40-24-13-18(22-11-17(5)35-36-22)19(27(37)30-6)12-23(24)33-28-31-14-20(29)26(34-28)32-21-9-7-8-10-25(21)41(38,39)16(3)4/h7-16H,1-6H3,(H,30,37)(H,35,36)(H2,31,32,33,34)
InChIKeyXNUMSDWZLLVULT-UHFFFAOYSA-N
XLogP5.64
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.13
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide (CID 25160676) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1cc(C)[nH]n1.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide?
The InChIKey is XNUMSDWZLLVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4S/c1-15(2)40-24-13-18(22-11-17(5)35-36-22)19(27(37)30-6)12-23(24)33-28-31-14-20(29)26(34-28)32-21-9-7-8-10-25(21)41(38,39)16(3)4/h7-16H,1-6H3,(H,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]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide has a molecular weight of 598.13 g/mol, XLogP of 5.64, 10 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]-N-methyl-2-(5-methyl-1H-pyrazol-3-yl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 25160676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).