2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide

C29H34N8O3 — CID 146604990

About 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide

2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide (PubChem CID 146604990) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• PubChem CID: 146604990
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CC(NC(=O)CN(C)C)C4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H34N8O3/c1-6-12-36-27(39)22-16-30-28(34-26(22)37(36)24-9-7-8-23(33-24)29(2,3)40)32-20-11-10-18-13-21(15-19(18)14-20)31-25(38)17-35(4)5/h6-11,14,16,21,40H,1,12-13,15,17H2,2-5H3,(H,31,38)(H,30,32,34)
• InChIKey: CEWVEZJLGCVPCA-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide (CID 146604990) is 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CC(NC(=O)CN(C)C)C4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide?

The InChIKey is CEWVEZJLGCVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-6-12-36-27(39)22-16-30-28(34-26(22)37(36)24-9-7-8-23(33-24)29(2,3)40)32-20-11-10-18-13-21(15-19(18)14-20)31-25(38)17-35(4)5/h6-11,14,16,21,40H,1,12-13,15,17H2,2-5H3,(H,31,38)(H,30,32,34).

What are the key properties of 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide?

2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide has a molecular weight of 542.64 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetamide is sourced from PubChem (CID 146604990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).