N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide

C24H23N7O3 — CID 122287106

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cn4ncccc4=O)cc3)n2)cc1
InChIInChI=1S/C24H23N7O3/c1-16-14-21(27-17-9-11-20(34-2)12-10-17)30-24(26-16)29-19-7-5-18(6-8-19)28-22(32)15-31-23(33)4-3-13-25-31/h3-14H,15H2,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyZXEMPAFCJDIWGQ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.48
Rot. Bonds8

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide (PubChem CID 122287106) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
PubChem CID122287106
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cn4ncccc4=O)cc3)n2)cc1
InChIInChI=1S/C24H23N7O3/c1-16-14-21(27-17-9-11-20(34-2)12-10-17)30-24(26-16)29-19-7-5-18(6-8-19)28-22(32)15-31-23(33)4-3-13-25-31/h3-14H,15H2,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyZXEMPAFCJDIWGQ-UHFFFAOYSA-N
XLogP3.48
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122325125
2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 44527739
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide
CID 122287135
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122325817
2-(6-oxopyridazin-1-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316049
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide (CID 122287106) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cn4ncccc4=O)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide?
The InChIKey is ZXEMPAFCJDIWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-16-14-21(27-17-9-11-20(34-2)12-10-17)30-24(26-16)29-19-7-5-18(6-8-19)28-22(32)15-31-23(33)4-3-13-25-31/h3-14H,15H2,1-2H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide has a molecular weight of 457.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide is sourced from PubChem (CID 122287106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).