2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide

C22H17ClN6O — CID 122315780

IUPAC2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H17ClN6O/c23-18-6-2-1-5-17(18)22(30)28-16-10-8-15(9-11-16)27-20-13-21(26-14-25-20)29-19-7-3-4-12-24-19/h1-14H,(H,28,30)(H2,24,25,26,27,29)
InChIKeyNTEVPLXMXOABPM-UHFFFAOYSA-N
MW416.87 g/mol
LogP5.26
Rot. Bonds6

About 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide

2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122315780) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122315780
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H17ClN6O/c23-18-6-2-1-5-17(18)22(30)28-16-10-8-15(9-11-16)27-20-13-21(26-14-25-20)29-19-7-3-4-12-24-19/h1-14H,(H,28,30)(H2,24,25,26,27,29)
InChIKeyNTEVPLXMXOABPM-UHFFFAOYSA-N
XLogP5.26
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
5-(furan-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,2-oxazole-3-carboxamide
CID 122315927
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905
N-[6-(4-acetamidoanilino)-3-pyridinyl]-2-chlorobenzamide
CID 113020563
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-thiophen-2-ylbenzamide
CID 122316024
2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
6-ethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-3-carboxamide
CID 122316061

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122315780) is 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is O=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is NTEVPLXMXOABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c23-18-6-2-1-5-17(18)22(30)28-16-10-8-15(9-11-16)27-20-13-21(26-14-25-20)29-19-7-3-4-12-24-19/h1-14H,(H,28,30)(H2,24,25,26,27,29).
What are the key properties of 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 416.87 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122315780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).