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

C25H29ClN6O4S — CID 118722223

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C25H29ClN6O4S/c1-17(2)37(34,35)22-9-4-3-8-21(22)30-24-20(26)15-27-25(31-24)29-19-7-5-6-18(14-19)28-23(33)16-32-10-12-36-13-11-32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33)(H2,27,29,30,31)
InChIKeyCXFLFTVIZRBMKT-UHFFFAOYSA-N
MW545.07 g/mol
LogP4.07
Rot. Bonds9

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

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 118722223) has the molecular formula C25H29ClN6O4S and a molecular weight of 545.07 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
PubChem CID118722223
Molecular FormulaC25H29ClN6O4S
Molecular Weight545.07 g/mol
Exact Mass544.17
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C25H29ClN6O4S/c1-17(2)37(34,35)22-9-4-3-8-21(22)30-24-20(26)15-27-25(31-24)29-19-7-5-6-18(14-19)28-23(33)16-32-10-12-36-13-11-32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33)(H2,27,29,30,31)
InChIKeyCXFLFTVIZRBMKT-UHFFFAOYSA-N
XLogP4.07
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 140936181
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
CID 123745463
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 118713268
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
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-[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-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide (CID 118722223) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is CXFLFTVIZRBMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4S/c1-17(2)37(34,35)22-9-4-3-8-21(22)30-24-20(26)15-27-25(31-24)29-19-7-5-6-18(14-19)28-23(33)16-32-10-12-36-13-11-32/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 545.07 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 118722223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).