1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H23Cl2N5O2 — CID 135873817

IUPAC1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H23Cl2N5O2/c1-12(27-10-15(11-27)30-18-8-13(22)6-7-17(18)23)19-25-20-16(21(29)26-19)9-24-28(20)14-4-2-3-5-14/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,25,26,29)/t12-/m1/s1
InChIKeyLQVQFLVRGFFRQS-GFCCVEGCSA-N
MW448.35 g/mol
LogP4.37
Rot. Bonds5

About 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873817) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873817
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H23Cl2N5O2/c1-12(27-10-15(11-27)30-18-8-13(22)6-7-17(18)23)19-25-20-16(21(29)26-19)9-24-28(20)14-4-2-3-5-14/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,25,26,29)/t12-/m1/s1
InChIKeyLQVQFLVRGFFRQS-GFCCVEGCSA-N
XLogP4.37
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.37
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-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873817) is 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LQVQFLVRGFFRQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-12(27-10-15(11-27)30-18-8-13(22)6-7-17(18)23)19-25-20-16(21(29)26-19)9-24-28(20)14-4-2-3-5-14/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,25,26,29)/t12-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(1R)-1-[3-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 448.35 g/mol, XLogP of 4.37, 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-(2,5-dichlorophenoxy)azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).