1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H26N6O2 — CID 135873841

IUPAC1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccc3ccccc3n2)C1
InChIInChI=1S/C24H26N6O2/c1-15(29-13-17(14-29)21-7-6-16-4-2-3-5-20(16)26-21)22-27-23-19(24(31)28-22)12-25-30(23)18-8-10-32-11-9-18/h2-7,12,15,17-18H,8-11,13-14H2,1H3,(H,27,28,31)/t15-/m1/s1
InChIKeyRTNBHTRPRSBFON-OAHLLOKOSA-N
MW430.51 g/mol
LogP3.18
Rot. Bonds4

About 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873841) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873841
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccc3ccccc3n2)C1
InChIInChI=1S/C24H26N6O2/c1-15(29-13-17(14-29)21-7-6-16-4-2-3-5-20(16)26-21)22-27-23-19(24(31)28-22)12-25-30(23)18-8-10-32-11-9-18/h2-7,12,15,17-18H,8-11,13-14H2,1H3,(H,27,28,31)/t15-/m1/s1
InChIKeyRTNBHTRPRSBFON-OAHLLOKOSA-N
XLogP3.18
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873841) is 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ccc3ccccc3n2)C1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RTNBHTRPRSBFON-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-15(29-13-17(14-29)21-7-6-16-4-2-3-5-20(16)26-21)22-27-23-19(24(31)28-22)12-25-30(23)18-8-10-32-11-9-18/h2-7,12,15,17-18H,8-11,13-14H2,1H3,(H,27,28,31)/t15-/m1/s1.
What are the key properties of 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 430.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(1R)-1-(3-quinolin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).