N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide

C24H27ClN6O3S — CID 58236358

IUPACN-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCS(=O)(=O)Cc1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCCC3)cc2)ncc1Cl
InChIInChI=1S/C24H27ClN6O3S/c1-35(33,34)16-17-6-2-3-7-21(17)29-23-20(25)14-26-24(30-23)28-19-10-8-18(9-11-19)27-22(32)15-31-12-4-5-13-31/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,27,32)(H2,26,28,29,30)
InChIKeyUWWXFSLAVFIJBB-UHFFFAOYSA-N
MW515.04 g/mol
LogP4.20
Rot. Bonds9

About N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide

N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 58236358) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID58236358
Molecular FormulaC24H27ClN6O3S
Molecular Weight515.04 g/mol
Exact Mass514.16
IUPAC NameN-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCS(=O)(=O)Cc1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCCC3)cc2)ncc1Cl
InChIInChI=1S/C24H27ClN6O3S/c1-35(33,34)16-17-6-2-3-7-21(17)29-23-20(25)14-26-24(30-23)28-19-10-8-18(9-11-19)27-22(32)15-31-12-4-5-13-31/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,27,32)(H2,26,28,29,30)
InChIKeyUWWXFSLAVFIJBB-UHFFFAOYSA-N
XLogP4.20
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[4-[[5-chloro-4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164621159
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 177379658
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide (CID 58236358) is N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide is CS(=O)(=O)Cc1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCCC3)cc2)ncc1Cl.
What is the InChIKey of N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is UWWXFSLAVFIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-35(33,34)16-17-6-2-3-7-21(17)29-23-20(25)14-26-24(30-23)28-19-10-8-18(9-11-19)27-22(32)15-31-12-4-5-13-31/h2-3,6-11,14H,4-5,12-13,15-16H2,1H3,(H,27,32)(H2,26,28,29,30).
What are the key properties of N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide?
N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 515.04 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 58236358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).