N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide

C24H29ClN8O3S — CID 145195305

IUPACN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C24H29ClN8O3S/c1-16(2)37(35,36)23-20(7-4-8-27-23)31-22-19(25)14-28-24(32-22)30-18-6-3-5-17(13-18)29-21(34)15-33-11-9-26-10-12-33/h3-8,13-14,16,26H,9-12,15H2,1-2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyUFBIKTFBRAHUCL-UHFFFAOYSA-N
MW545.07 g/mol
LogP3.04
Rot. Bonds9

About N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide

N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide (PubChem CID 145195305) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
PubChem CID145195305
Molecular FormulaC24H29ClN8O3S
Molecular Weight545.07 g/mol
Exact Mass544.18
IUPAC NameN-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
SMILESCC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C24H29ClN8O3S/c1-16(2)37(35,36)23-20(7-4-8-27-23)31-22-19(25)14-28-24(32-22)30-18-6-3-5-17(13-18)29-21(34)15-33-11-9-26-10-12-33/h3-8,13-14,16,26H,9-12,15H2,1-2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyUFBIKTFBRAHUCL-UHFFFAOYSA-N
XLogP3.04
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195331
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-piperazin-1-ylacetamide
CID 145195287
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 135320645
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145195257
N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 58236358
2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 140936181
3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 135320634
N-[3-(dimethylamino)phenyl]-2-piperazin-1-ylacetamide
CID 115377065
2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide (CID 145195305) is N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide is CC(C)S(=O)(=O)c1ncccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The InChIKey is UFBIKTFBRAHUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O3S/c1-16(2)37(35,36)23-20(7-4-8-27-23)31-22-19(25)14-28-24(32-22)30-18-6-3-5-17(13-18)29-21(34)15-33-11-9-26-10-12-33/h3-8,13-14,16,26H,9-12,15H2,1-2H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide has a molecular weight of 545.07 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 145195305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).