2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide

C22H19ClN6O3 — CID 134224346

IUPAC2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1Cl
InChIInChI=1S/C22H19ClN6O3/c1-29(2)21(32)19(31)14-5-3-4-6-17(14)27-20-15(23)11-24-22(28-20)25-13-7-8-16-12(9-13)10-18(30)26-16/h3-9,11H,10H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyHKDYNVHNKGDZCR-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.38
Rot. Bonds6

About 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide

2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 134224346) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
PubChem CID134224346
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC Name2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1Cl
InChIInChI=1S/C22H19ClN6O3/c1-29(2)21(32)19(31)14-5-3-4-6-17(14)27-20-15(23)11-24-22(28-20)25-13-7-8-16-12(9-13)10-18(30)26-16/h3-9,11H,10H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyHKDYNVHNKGDZCR-UHFFFAOYSA-N
XLogP3.38
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide (CID 134224346) is 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1Cl.
What is the InChIKey of 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is HKDYNVHNKGDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-29(2)21(32)19(31)14-5-3-4-6-17(14)27-20-15(23)11-24-22(28-20)25-13-7-8-16-12(9-13)10-18(30)26-16/h3-9,11H,10H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide?
2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 450.89 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 134224346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).