1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H28N6O4 — CID 167046175

IUPAC1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(=O)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIInChI=1S/C28H28N6O4/c1-2-14-33-26(36)22-15-29-27(30-20-10-6-18(7-11-20)19-8-12-21(35)13-9-19)32-25(22)34(33)24-5-3-4-23(31-24)28(37)16-38-17-28/h2-7,10-11,15,19,37H,1,8-9,12-14,16-17H2,(H,29,30,32)
InChIKeyHJFIYFSOGFSHBP-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.35
Rot. Bonds7

About 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167046175) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167046175
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Name1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(=O)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIInChI=1S/C28H28N6O4/c1-2-14-33-26(36)22-15-29-27(30-20-10-6-18(7-11-20)19-8-12-21(35)13-9-19)32-25(22)34(33)24-5-3-4-23(31-24)28(37)16-38-17-28/h2-7,10-11,15,19,37H,1,8-9,12-14,16-17H2,(H,29,30,32)
InChIKeyHJFIYFSOGFSHBP-UHFFFAOYSA-N
XLogP3.35
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167046175) is 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(=O)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1.
What is the InChIKey of 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is HJFIYFSOGFSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-2-14-33-26(36)22-15-29-27(30-20-10-6-18(7-11-20)19-8-12-21(35)13-9-19)32-25(22)34(33)24-5-3-4-23(31-24)28(37)16-38-17-28/h2-7,10-11,15,19,37H,1,8-9,12-14,16-17H2,(H,29,30,32).
What are the key properties of 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 512.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-6-[4-(4-oxocyclohexyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).