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

C22H27N7O2 — CID 135873870

IUPAC6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C3CC3)cn2)C1
InChIInChI=1S/C22H27N7O2/c1-13(28-11-16(12-28)20-23-8-15(9-24-20)14-2-3-14)19-26-21-18(22(30)27-19)10-25-29(21)17-4-6-31-7-5-17/h8-10,13-14,16-17H,2-7,11-12H2,1H3,(H,26,27,30)/t13-/m1/s1
InChIKeyZQSWQZHZNQFRSS-CYBMUJFWSA-N
MW421.51 g/mol
LogP2.30
Rot. Bonds5

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

6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873870) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873870
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C3CC3)cn2)C1
InChIInChI=1S/C22H27N7O2/c1-13(28-11-16(12-28)20-23-8-15(9-24-20)14-2-3-14)19-26-21-18(22(30)27-19)10-25-29(21)17-4-6-31-7-5-17/h8-10,13-14,16-17H,2-7,11-12H2,1H3,(H,26,27,30)/t13-/m1/s1
InChIKeyZQSWQZHZNQFRSS-CYBMUJFWSA-N
XLogP2.30
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873870) is 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C3CC3)cn2)C1.
What is the InChIKey of 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZQSWQZHZNQFRSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-13(28-11-16(12-28)20-23-8-15(9-24-20)14-2-3-14)19-26-21-18(22(30)27-19)10-25-29(21)17-4-6-31-7-5-17/h8-10,13-14,16-17H,2-7,11-12H2,1H3,(H,26,27,30)/t13-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 421.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[3-(5-cyclopropylpyrimidin-2-yl)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).