4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one

C26H25N5O2 — CID 123136009

IUPAC4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
SMILESCCC(C)c1ccc(-c2c(C(C)Nc3ncnc4[nH]ncc34)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C26H25N5O2/c1-4-15(2)17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)26(32)33-23(22)16(3)30-24-21-13-29-31-25(21)28-14-27-24/h5-16H,4H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyLVNVADJIHWUOQQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.81
Rot. Bonds6

About 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one

4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one (PubChem CID 123136009) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
PubChem CID123136009
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
SMILESCCC(C)c1ccc(-c2c(C(C)Nc3ncnc4[nH]ncc34)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C26H25N5O2/c1-4-15(2)17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)26(32)33-23(22)16(3)30-24-21-13-29-31-25(21)28-14-27-24/h5-16H,4H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyLVNVADJIHWUOQQ-UHFFFAOYSA-N
XLogP5.81
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The IUPAC name of 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one (CID 123136009) is 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one is CCC(C)c1ccc(-c2c(C(C)Nc3ncnc4[nH]ncc34)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The InChIKey is LVNVADJIHWUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-4-15(2)17-9-11-18(12-10-17)22-19-7-5-6-8-20(19)26(32)33-23(22)16(3)30-24-21-13-29-31-25(21)28-14-27-24/h5-16H,4H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one has a molecular weight of 439.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one is sourced from PubChem (CID 123136009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).