[4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

C55H52F2N12O3 — CID 123732914

About [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

[4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 123732914) has the molecular formula C55H52F2N12O3 and a molecular weight of 967.10 g/mol. Its IUPAC name is [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
• PubChem CID: 123732914
• Molecular Formula: C55H52F2N12O3
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.43
• IUPAC Name: [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1cnc(N)c(-c2ccc3c(n2)CCN(C(O)c2ccc(-c4ncnc(CC)c4C#Cc4ccc(N)nc4)cc2F)C3)c1
• InChI: InChI=1S/C55H52F2N12O3/c1-4-46-41(12-6-34-8-17-50(58)60-27-34)51(64-31-62-46)37-10-15-40(45(57)26-37)55(72)69-19-18-48-38(30-69)11-16-49(66-48)43-24-35(28-61-53(43)59)7-13-42-47(5-2)63-32-65-52(42)36-9-14-39(44(56)25-36)54(71)68-22-20-67(21-23-68)29-33(3)70/h8-11,14-17,24-28,31-33,55,70,72H,4-5,18-23,29-30H2,1-3H3,(H2,58,60)(H2,59,61)
• InChIKey: RMSNIXYIDVDJGZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 209.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (CID 123732914) is [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1cnc(N)c(-c2ccc3c(n2)CCN(C(O)c2ccc(-c4ncnc(CC)c4C#Cc4ccc(N)nc4)cc2F)C3)c1.

What is the InChIKey of [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?

The InChIKey is RMSNIXYIDVDJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52F2N12O3/c1-4-46-41(12-6-34-8-17-50(58)60-27-34)51(64-31-62-46)37-10-15-40(45(57)26-37)55(72)69-19-18-48-38(30-69)11-16-49(66-48)43-24-35(28-61-53(43)59)7-13-42-47(5-2)63-32-65-52(42)36-9-14-39(44(56)25-36)54(71)68-22-20-67(21-23-68)29-33(3)70/h8-11,14-17,24-28,31-33,55,70,72H,4-5,18-23,29-30H2,1-3H3,(H2,58,60)(H2,59,61).

What are the key properties of [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?

[4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 967.10 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[6-amino-5-[6-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-hydroxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 123732914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).