4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one

C16H15ClN6OS — CID 172905260

IUPAC4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncnc3sccc23)c(Cl)c1=O
InChIInChI=1S/C16H15ClN6OS/c1-21-16(24)13(17)12(5-20-21)22-6-9-4-10(7-22)23(9)14-11-2-3-25-15(11)19-8-18-14/h2-3,5,8-10H,4,6-7H2,1H3
InChIKeySQXWRZMNRTYENZ-UHFFFAOYSA-N
MW374.86 g/mol
LogP1.91
Rot. Bonds2

About 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one

4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one (PubChem CID 172905260) has the molecular formula C16H15ClN6OS and a molecular weight of 374.86 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
PubChem CID172905260
Molecular FormulaC16H15ClN6OS
Molecular Weight374.86 g/mol
Exact Mass374.07
IUPAC Name4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncnc3sccc23)c(Cl)c1=O
InChIInChI=1S/C16H15ClN6OS/c1-21-16(24)13(17)12(5-20-21)22-6-9-4-10(7-22)23(9)14-11-2-3-25-15(11)19-8-18-14/h2-3,5,8-10H,4,6-7H2,1H3
InChIKeySQXWRZMNRTYENZ-UHFFFAOYSA-N
XLogP1.91
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-methyl-5-(6-pyrido[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905550
4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 172905060
4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 175651645
5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172904879
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172905570
2-methyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
CID 171995839
4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905326
4-chloro-5-[6-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905838
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine
CID 25161278
N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172905251
3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
CID 172905002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one (CID 172905260) is 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one is Cn1ncc(N2CC3CC(C2)N3c2ncnc3sccc23)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one?
The InChIKey is SQXWRZMNRTYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6OS/c1-21-16(24)13(17)12(5-20-21)22-6-9-4-10(7-22)23(9)14-11-2-3-25-15(11)19-8-18-14/h2-3,5,8-10H,4,6-7H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one?
4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one has a molecular weight of 374.86 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one is sourced from PubChem (CID 172905260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).