3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H22F3N7O3 — CID 137356367

IUPAC3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cnc(C2CCC2c2nc3c(c(CO)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1
InChIInChI=1S/C23H22F3N7O3/c1-11(12-3-6-17(27-7-12)23(24,25)26)33-21-18(16(10-34)32-33)22(35)31-20(30-21)15-5-4-14(15)19-28-8-13(36-2)9-29-19/h3,6-9,11,14-15,34H,4-5,10H2,1-2H3,(H,30,31,35)
InChIKeyKBLLHUKHWKZPOQ-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.09
Rot. Bonds6

About 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137356367) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137356367
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cnc(C2CCC2c2nc3c(c(CO)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1
InChIInChI=1S/C23H22F3N7O3/c1-11(12-3-6-17(27-7-12)23(24,25)26)33-21-18(16(10-34)32-33)22(35)31-20(30-21)15-5-4-14(15)19-28-8-13(36-2)9-29-19/h3,6-9,11,14-15,34H,4-5,10H2,1-2H3,(H,30,31,35)
InChIKeyKBLLHUKHWKZPOQ-UHFFFAOYSA-N
XLogP3.09
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137356367) is 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cnc(C2CCC2c2nc3c(c(CO)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1.
What is the InChIKey of 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KBLLHUKHWKZPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-11(12-3-6-17(27-7-12)23(24,25)26)33-21-18(16(10-34)32-33)22(35)31-20(30-21)15-5-4-14(15)19-28-8-13(36-2)9-29-19/h3,6-9,11,14-15,34H,4-5,10H2,1-2H3,(H,30,31,35).
What are the key properties of 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 501.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137356367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).