1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H27N5O2 — CID 135873923

IUPAC1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OC2CN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C22H27N5O2/c1-14-6-5-9-17(10-14)29-18-12-26(13-18)15(2)20-24-21-19(22(28)25-20)11-23-27(21)16-7-3-4-8-16/h5-6,9-11,15-16,18H,3-4,7-8,12-13H2,1-2H3,(H,24,25,28)/t15-/m1/s1
InChIKeyAVCZTAZZAIMTDD-OAHLLOKOSA-N
MW393.49 g/mol
LogP3.37
Rot. Bonds5

About 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873923) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873923
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OC2CN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C22H27N5O2/c1-14-6-5-9-17(10-14)29-18-12-26(13-18)15(2)20-24-21-19(22(28)25-20)11-23-27(21)16-7-3-4-8-16/h5-6,9-11,15-16,18H,3-4,7-8,12-13H2,1-2H3,(H,24,25,28)/t15-/m1/s1
InChIKeyAVCZTAZZAIMTDD-OAHLLOKOSA-N
XLogP3.37
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873923) is 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(OC2CN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1.
What is the InChIKey of 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AVCZTAZZAIMTDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-6-5-9-17(10-14)29-18-12-26(13-18)15(2)20-24-21-19(22(28)25-20)11-23-27(21)16-7-3-4-8-16/h5-6,9-11,15-16,18H,3-4,7-8,12-13H2,1-2H3,(H,24,25,28)/t15-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(1R)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).