4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide

C23H21ClN6O3 — CID 134224242

IUPAC4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C23H21ClN6O3/c24-17-13-26-23(27-15-9-7-14(8-10-15)20(25)32)29-21(17)28-18-6-2-1-5-16(18)19(31)22(33)30-11-3-4-12-30/h1-2,5-10,13H,3-4,11-12H2,(H2,25,32)(H2,26,27,28,29)
InChIKeyZSYMFAYQMSFLOJ-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.52
Rot. Bonds7

About 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide

4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 134224242) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID134224242
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N3CCCC3)n2)cc1
InChIInChI=1S/C23H21ClN6O3/c24-17-13-26-23(27-15-9-7-14(8-10-15)20(25)32)29-21(17)28-18-6-2-1-5-16(18)19(31)22(33)30-11-3-4-12-30/h1-2,5-10,13H,3-4,11-12H2,(H2,25,32)(H2,26,27,28,29)
InChIKeyZSYMFAYQMSFLOJ-UHFFFAOYSA-N
XLogP3.52
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
4-[(5-chloro-4-phenylpyrimidin-2-yl)amino]benzamide
CID 117073988
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide (CID 134224242) is 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N3CCCC3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZSYMFAYQMSFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c24-17-13-26-23(27-15-9-7-14(8-10-15)20(25)32)29-21(17)28-18-6-2-1-5-16(18)19(31)22(33)30-11-3-4-12-30/h1-2,5-10,13H,3-4,11-12H2,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide?
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 464.91 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 134224242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).