2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide

C26H28N8O3 — CID 67322413

IUPAC2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(C(=O)NCCN5CCOCC5)cn4)c3)n2)cn1
InChIInChI=1S/C26H28N8O3/c1-32-18-22(17-30-32)34-7-5-24(35)23(31-34)14-19-3-2-4-20(13-19)25-28-15-21(16-29-25)26(36)27-6-8-33-9-11-37-12-10-33/h2-5,7,13,15-18H,6,8-12,14H2,1H3,(H,27,36)
InChIKeyXQXPSVSJODAPRJ-UHFFFAOYSA-N
MW500.56 g/mol
LogP1.08
Rot. Bonds8

About 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide

2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (PubChem CID 67322413) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
PubChem CID67322413
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(C(=O)NCCN5CCOCC5)cn4)c3)n2)cn1
InChIInChI=1S/C26H28N8O3/c1-32-18-22(17-30-32)34-7-5-24(35)23(31-34)14-19-3-2-4-20(13-19)25-28-15-21(16-29-25)26(36)27-6-8-33-9-11-37-12-10-33/h2-5,7,13,15-18H,6,8-12,14H2,1H3,(H,27,36)
InChIKeyXQXPSVSJODAPRJ-UHFFFAOYSA-N
XLogP1.08
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide (CID 67322413) is 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(C(=O)NCCN5CCOCC5)cn4)c3)n2)cn1.
What is the InChIKey of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is XQXPSVSJODAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-32-18-22(17-30-32)34-7-5-24(35)23(31-34)14-19-3-2-4-20(13-19)25-28-15-21(16-29-25)26(36)27-6-8-33-9-11-37-12-10-33/h2-5,7,13,15-18H,6,8-12,14H2,1H3,(H,27,36).
What are the key properties of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide?
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67322413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).