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

C19H23N7O2 — CID 135873857

IUPAC1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2cncnc2)C1
InChIInChI=1S/C19H23N7O2/c1-12(25-9-14(10-25)13-6-20-11-21-7-13)17-23-18-16(19(27)24-17)8-22-26(18)15-2-4-28-5-3-15/h6-8,11-12,14-15H,2-5,9-10H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKeyWRNMMAKGEZGGFH-GFCCVEGCSA-N
MW381.44 g/mol
LogP1.42
Rot. Bonds4

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

1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873857) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873857
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2cncnc2)C1
InChIInChI=1S/C19H23N7O2/c1-12(25-9-14(10-25)13-6-20-11-21-7-13)17-23-18-16(19(27)24-17)8-22-26(18)15-2-4-28-5-3-15/h6-8,11-12,14-15H,2-5,9-10H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKeyWRNMMAKGEZGGFH-GFCCVEGCSA-N
XLogP1.42
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873857) is 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-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-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2cncnc2)C1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WRNMMAKGEZGGFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-12(25-9-14(10-25)13-6-20-11-21-7-13)17-23-18-16(19(27)24-17)8-22-26(18)15-2-4-28-5-3-15/h6-8,11-12,14-15H,2-5,9-10H2,1H3,(H,23,24,27)/t12-/m1/s1.
What are the key properties of 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 381.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-5-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).