3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide

C30H36N8O3 — CID 67172116

About 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide

3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 67172116) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 67172116
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCO)CC4)c(C)c3)nc2n1-c1cccc(C(=O)N(C)C)c1
• InChI: InChI=1S/C30H36N8O3/c1-5-11-37-29(41)25-20-31-30(33-27(25)38(37)24-8-6-7-22(19-24)28(40)34(3)4)32-23-9-10-26(21(2)18-23)36-14-12-35(13-15-36)16-17-39/h5-10,18-20,39H,1,11-17H2,2-4H3,(H,31,32,33)
• InChIKey: RTXHRKGOSVOPAB-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide (CID 67172116) is 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCO)CC4)c(C)c3)nc2n1-c1cccc(C(=O)N(C)C)c1.

What is the InChIKey of 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is RTXHRKGOSVOPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-5-11-37-29(41)25-20-31-30(33-27(25)38(37)24-8-6-7-22(19-24)28(40)34(3)4)32-23-9-10-26(21(2)18-23)36-14-12-35(13-15-36)16-17-39/h5-10,18-20,39H,1,11-17H2,2-4H3,(H,31,32,33).

What are the key properties of 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide?

3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 556.67 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67172116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).