1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one

C22H20N6O2 — CID 144832285

About 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one (PubChem CID 144832285) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
• PubChem CID: 144832285
• Molecular Formula: C22H20N6O2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.16
• IUPAC Name: 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C(C=C)=C1C=C
• InChI: InChI=1S/C22H20N6O2/c1-4-15-16(5-2)27(18(30)6-3)11-17(15)28-22-19(21(23)24-12-25-22)20(26-28)13-7-9-14(29)10-8-13/h4-10,12,17,29H,1-3,11H2,(H2,23,24,25)
• InChIKey: XXSMLYRMRFOQJA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one (CID 144832285) is 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C(C=C)=C1C=C.

What is the InChIKey of 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?

The InChIKey is XXSMLYRMRFOQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-4-15-16(5-2)27(18(30)6-3)11-17(15)28-22-19(21(23)24-12-25-22)20(26-28)13-7-9-14(29)10-8-13/h4-10,12,17,29H,1-3,11H2,(H2,23,24,25).

What are the key properties of 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one has a molecular weight of 400.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4,5-bis(ethenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144832285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).