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

C21H23ClN6O3S — CID 77461036

IUPAC2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-13(2)32(30,31)18-9-4-3-8-17(18)27-20-16(22)12-24-21(28-20)26-15-7-5-6-14(10-15)25-19(29)11-23/h3-10,12-13H,11,23H2,1-2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBDVGHJLTQZVVPA-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.70
Rot. Bonds8

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

2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 77461036) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID77461036
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-13(2)32(30,31)18-9-4-3-8-17(18)27-20-16(22)12-24-21(28-20)26-15-7-5-6-14(10-15)25-19(29)11-23/h3-10,12-13H,11,23H2,1-2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyBDVGHJLTQZVVPA-UHFFFAOYSA-N
XLogP3.70
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 77461036) is 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl.
What is the InChIKey of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is BDVGHJLTQZVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-13(2)32(30,31)18-9-4-3-8-17(18)27-20-16(22)12-24-21(28-20)26-15-7-5-6-14(10-15)25-19(29)11-23/h3-10,12-13H,11,23H2,1-2H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 474.97 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 77461036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).