2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one

C21H24N8OS — CID 167807797

IUPAC2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nn(C)c(=O)c(-c2nc(CN3CCN(c4ncnc5[nH]ccc45)CC3)cs2)c1C
InChIInChI=1S/C21H24N8OS/c1-13-14(2)26-27(3)21(30)17(13)20-25-15(11-31-20)10-28-6-8-29(9-7-28)19-16-4-5-22-18(16)23-12-24-19/h4-5,11-12H,6-10H2,1-3H3,(H,22,23,24)
InChIKeyLFMVGIOJEWCNGX-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.11
Rot. Bonds4

About 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one

2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one (PubChem CID 167807797) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one
PubChem CID167807797
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nn(C)c(=O)c(-c2nc(CN3CCN(c4ncnc5[nH]ccc45)CC3)cs2)c1C
InChIInChI=1S/C21H24N8OS/c1-13-14(2)26-27(3)21(30)17(13)20-25-15(11-31-20)10-28-6-8-29(9-7-28)19-16-4-5-22-18(16)23-12-24-19/h4-5,11-12H,6-10H2,1-3H3,(H,22,23,24)
InChIKeyLFMVGIOJEWCNGX-UHFFFAOYSA-N
XLogP2.11
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The IUPAC name of 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one (CID 167807797) is 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one.
What is the SMILES notation for 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The canonical SMILES for 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one is Cc1nn(C)c(=O)c(-c2nc(CN3CCN(c4ncnc5[nH]ccc45)CC3)cs2)c1C.
What is the InChIKey of 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The InChIKey is LFMVGIOJEWCNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-13-14(2)26-27(3)21(30)17(13)20-25-15(11-31-20)10-28-6-8-29(9-7-28)19-16-4-5-22-18(16)23-12-24-19/h4-5,11-12H,6-10H2,1-3H3,(H,22,23,24).
What are the key properties of 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one?
2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one has a molecular weight of 436.55 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one is sourced from PubChem (CID 167807797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).