7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one

C19H20N8O — CID 122703208

IUPAC7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)nn2n1
InChIInChI=1S/C19H20N8O/c1-12-10-25(8-7-20-12)14-3-5-17-22-16(9-19(28)26(17)11-14)15-4-6-18-21-13(2)23-27(18)24-15/h3-6,9,11-12,20H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyXERAUCVIUCHNRK-LBPRGKRZSA-N
MW376.42 g/mol
LogP0.91
Rot. Bonds2

About 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one

7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 122703208) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID122703208
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)nn2n1
InChIInChI=1S/C19H20N8O/c1-12-10-25(8-7-20-12)14-3-5-17-22-16(9-19(28)26(17)11-14)15-4-6-18-21-13(2)23-27(18)24-15/h3-6,9,11-12,20H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyXERAUCVIUCHNRK-LBPRGKRZSA-N
XLogP0.91
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one (CID 122703208) is 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one is Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN[C@@H](C)C5)ccc4n3)nn2n1.
What is the InChIKey of 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XERAUCVIUCHNRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N8O/c1-12-10-25(8-7-20-12)14-3-5-17-22-16(9-19(28)26(17)11-14)15-4-6-18-21-13(2)23-27(18)24-15/h3-6,9,11-12,20H,7-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one?
7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 122703208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).