1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H33N7O3 — CID 170044083

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170044083) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170044083
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC3(CCCN(C)C3)C4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H33N7O3/c1-5-13-35-26(37)21-17-30-27(33-25(21)36(35)24-9-6-8-23(32-24)28(2,3)38)31-20-11-10-19-16-29(39-22(19)15-20)12-7-14-34(4)18-29/h5-6,8-11,15,17,38H,1,7,12-14,16,18H2,2-4H3,(H,30,31,33)
• InChIKey: HKTVFOVSCDUPQV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170044083) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC3(CCCN(C)C3)C4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HKTVFOVSCDUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-5-13-35-26(37)21-17-30-27(33-25(21)36(35)24-9-6-8-23(32-24)28(2,3)38)31-20-11-10-19-16-29(39-22(19)15-20)12-7-14-34(4)18-29/h5-6,8-11,15,17,38H,1,7,12-14,16,18H2,2-4H3,(H,30,31,33).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 527.63 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(1'-methylspiro[3H-1-benzofuran-2,3'-piperidine]-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170044083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).