2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C20H23N7OS — CID 126915476

IUPAC2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3ncnc4cnccc34)CC1)CCSC2
InChIInChI=1S/C20H23N7OS/c28-19-11-15-13-29-10-2-17(15)24-27(19)9-6-25-4-7-26(8-5-25)20-16-1-3-21-12-18(16)22-14-23-20/h1,3,11-12,14H,2,4-10,13H2
InChIKeyIZEHVLTXPBCABZ-UHFFFAOYSA-N
MW409.52 g/mol
LogP1.19
Rot. Bonds4

About 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915476) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126915476
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3ncnc4cnccc34)CC1)CCSC2
InChIInChI=1S/C20H23N7OS/c28-19-11-15-13-29-10-2-17(15)24-27(19)9-6-25-4-7-26(8-5-25)20-16-1-3-21-12-18(16)22-14-23-20/h1,3,11-12,14H,2,4-10,13H2
InChIKeyIZEHVLTXPBCABZ-UHFFFAOYSA-N
XLogP1.19
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915439
6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126914326
2-[2-[4-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915300
2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915434
2-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915278
2-[2-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915217
6-pyridin-3-yl-2-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126915702
2-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915379
2-[(1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929081
2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915341
4-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 146074600
2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915476) is 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(c3ncnc4cnccc34)CC1)CCSC2.
What is the InChIKey of 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is IZEHVLTXPBCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c28-19-11-15-13-29-10-2-17(15)24-27(19)9-6-25-4-7-26(8-5-25)20-16-1-3-21-12-18(16)22-14-23-20/h1,3,11-12,14H,2,4-10,13H2.
What are the key properties of 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 409.52 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).