1-(3'-hydroxy-3'-methylspiro[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

C29H32N8O3 — CID 177283892

About 1-(3'-hydroxy-3'-methylspiro[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'-methylspiro[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 177283892) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 1-(3'-hydroxy-3'-methylspiro[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'-methylspiro[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: 177283892
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: 1-(3'-hydroxy-3'-methylspiro[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(C)(O)C1(CC1)O2
• InChI: InChI=1S/C29H32N8O3/c1-4-13-36-26(38)21-18-30-27(31-19-5-7-20(8-6-19)35-16-14-34(3)15-17-35)33-25(21)37(36)23-10-9-22-24(32-23)28(2,39)29(40-22)11-12-29/h4-10,18,39H,1,11-17H2,2-3H3,(H,30,31,33)
• InChIKey: XVSQODIYUALXCJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'-methylspiro[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'-methylspiro[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 177283892) is 1-(3'-hydroxy-3'-methylspiro[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'-methylspiro[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'-methylspiro[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(C)(O)C1(CC1)O2.

What is the InChIKey of 1-(3'-hydroxy-3'-methylspiro[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 XVSQODIYUALXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-4-13-36-26(38)21-18-30-27(31-19-5-7-20(8-6-19)35-16-14-34(3)15-17-35)33-25(21)37(36)23-10-9-22-24(32-23)28(2,39)29(40-22)11-12-29/h4-10,18,39H,1,11-17H2,2-3H3,(H,30,31,33).

What are the key properties of 1-(3'-hydroxy-3'-methylspiro[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'-methylspiro[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 540.63 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3'-hydroxy-3'-methylspiro[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 177283892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).