2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H21N7O — CID 126928231

IUPAC2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCc1nc(N2CC(Cn3nc4c(cc3=O)CCC4)C2)c2cnn(C)c2n1
InChIInChI=1S/C18H21N7O/c1-11-20-17-14(7-19-23(17)2)18(21-11)24-8-12(9-24)10-25-16(26)6-13-4-3-5-15(13)22-25/h6-7,12H,3-5,8-10H2,1-2H3
InChIKeyRTUHCALXRKODCV-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.85
Rot. Bonds3

About 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126928231) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126928231
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCc1nc(N2CC(Cn3nc4c(cc3=O)CCC4)C2)c2cnn(C)c2n1
InChIInChI=1S/C18H21N7O/c1-11-20-17-14(7-19-23(17)2)18(21-11)24-8-12(9-24)10-25-16(26)6-13-4-3-5-15(13)22-25/h6-7,12H,3-5,8-10H2,1-2H3
InChIKeyRTUHCALXRKODCV-UHFFFAOYSA-N
XLogP0.85
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126928231) is 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is Cc1nc(N2CC(Cn3nc4c(cc3=O)CCC4)C2)c2cnn(C)c2n1.
What is the InChIKey of 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is RTUHCALXRKODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-11-20-17-14(7-19-23(17)2)18(21-11)24-8-12(9-24)10-25-16(26)6-13-4-3-5-15(13)22-25/h6-7,12H,3-5,8-10H2,1-2H3.
What are the key properties of 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 351.41 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126928231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).