1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H32N8O4 — CID 177283957

About 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283957) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283957
• Molecular Formula: C29H32N8O4
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.25
• IUPAC Name: 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CO)C1(CC1)O2
• InChI: InChI=1S/C29H32N8O4/c1-3-12-36-26(39)21-17-30-27(31-19-4-6-20(7-5-19)35-15-13-34(2)14-16-35)33-25(21)37(36)23-9-8-22-24(32-23)29(40,18-38)28(41-22)10-11-28/h3-9,17,38,40H,1,10-16,18H2,2H3,(H,30,31,33)
• InChIKey: BBYNCJCDXBXCLF-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 133.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283957) is 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CO)C1(CC1)O2.

What is the InChIKey of 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BBYNCJCDXBXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-3-12-36-26(39)21-17-30-27(31-19-4-6-20(7-5-19)35-15-13-34(2)14-16-35)33-25(21)37(36)23-9-8-22-24(32-23)29(40,18-38)28(41-22)10-11-28/h3-9,17,38,40H,1,10-16,18H2,2H3,(H,30,31,33).

What are the key properties of 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 556.63 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).