2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C21H18N8O2 — CID 122316049

IUPAC2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESO=C(Cn1ncccc1=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1
InChIInChI=1S/C21H18N8O2/c30-20(13-29-21(31)5-3-11-25-29)27-16-8-6-15(7-9-16)26-18-12-19(24-14-23-18)28-17-4-1-2-10-22-17/h1-12,14H,13H2,(H,27,30)(H2,22,23,24,26,28)
InChIKeyNKCHDEFQFRIPOQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.55
Rot. Bonds7

About 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 122316049) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID122316049
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESO=C(Cn1ncccc1=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1
InChIInChI=1S/C21H18N8O2/c30-20(13-29-21(31)5-3-11-25-29)27-16-8-6-15(7-9-16)26-18-12-19(24-14-23-18)28-17-4-1-2-10-22-17/h1-12,14H,13H2,(H,27,30)(H2,22,23,24,26,28)
InChIKeyNKCHDEFQFRIPOQ-UHFFFAOYSA-N
XLogP2.55
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
2-phenylmethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316019
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
CID 122316030
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122287106
2-(1H-indol-3-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315814
2-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290694

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 122316049) is 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is O=C(Cn1ncccc1=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1.
What is the InChIKey of 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is NKCHDEFQFRIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c30-20(13-29-21(31)5-3-11-25-29)27-16-8-6-15(7-9-16)26-18-12-19(24-14-23-18)28-17-4-1-2-10-22-17/h1-12,14H,13H2,(H,27,30)(H2,22,23,24,26,28).
What are the key properties of 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 414.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122316049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).