4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one

C17H19N7O2 — CID 129202697

IUPAC4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCc1nc(Nc2ccc(N3CCCC(O)C3)nc2)c2c(=O)[nH]ncc2n1
InChIInChI=1S/C17H19N7O2/c1-10-20-13-8-19-23-17(26)15(13)16(21-10)22-11-4-5-14(18-7-11)24-6-2-3-12(25)9-24/h4-5,7-8,12,25H,2-3,6,9H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyROCMFZUNUHFWHO-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.12
Rot. Bonds3

About 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 129202697) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID129202697
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCc1nc(Nc2ccc(N3CCCC(O)C3)nc2)c2c(=O)[nH]ncc2n1
InChIInChI=1S/C17H19N7O2/c1-10-20-13-8-19-23-17(26)15(13)16(21-10)22-11-4-5-14(18-7-11)24-6-2-3-12(25)9-24/h4-5,7-8,12,25H,2-3,6,9H2,1H3,(H,23,26)(H,20,21,22)
InChIKeyROCMFZUNUHFWHO-UHFFFAOYSA-N
XLogP1.12
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 129202697) is 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one is Cc1nc(Nc2ccc(N3CCCC(O)C3)nc2)c2c(=O)[nH]ncc2n1.
What is the InChIKey of 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is ROCMFZUNUHFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-10-20-13-8-19-23-17(26)15(13)16(21-10)22-11-4-5-14(18-7-11)24-6-2-3-12(25)9-24/h4-5,7-8,12,25H,2-3,6,9H2,1H3,(H,23,26)(H,20,21,22).
What are the key properties of 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 353.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 129202697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).