2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C45H64FN17O3 — CID 175886883

About 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 175886883) has the molecular formula C45H64FN17O3 and a molecular weight of 910.12 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
• PubChem CID: 175886883
• Molecular Formula: C45H64FN17O3
• Molecular Weight: 910.12 g/mol
• Exact Mass: 909.54
• IUPAC Name: 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
• SMILES: CCc1cnn2c(NCc3ccc(OCCCN4CCN(CCCn5cc(Nc6nc(N7C[C@@H](N)[C@H](F)C7)nc7c6ncn7C)c(OC)n5)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C45H64FN17O3/c1-4-32-26-51-63-37(23-38(53-42(32)63)62-16-6-5-9-33(62)12-21-64)48-24-31-10-11-39(49-25-31)66-22-8-14-59-19-17-58(18-20-59)13-7-15-61-29-36(44(56-61)65-3)52-41-40-43(57(2)30-50-40)55-45(54-41)60-27-34(46)35(47)28-60/h10-11,23,25-26,29-30,33-35,48,64H,4-9,12-22,24,27-28,47H2,1-3H3,(H,52,54,55)/t33-,34+,35+/m0/s1
• InChIKey: MFBPNEXOPIUYIX-BMPTZRATSA-N
• XLogP: 3.63
• TPSA: 206.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.12
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 175886883) is 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCCN4CCN(CCCn5cc(Nc6nc(N7C[C@@H](N)[C@H](F)C7)nc7c6ncn7C)c(OC)n5)CC4)nc3)cc(N3CCCC[C@H]3CCO)nc12.

What is the InChIKey of 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?

The InChIKey is MFBPNEXOPIUYIX-BMPTZRATSA-N. The full InChI is InChI=1S/C45H64FN17O3/c1-4-32-26-51-63-37(23-38(53-42(32)63)62-16-6-5-9-33(62)12-21-64)48-24-31-10-11-39(49-25-31)66-22-8-14-59-19-17-58(18-20-59)13-7-15-61-29-36(44(56-61)65-3)52-41-40-43(57(2)30-50-40)55-45(54-41)60-27-34(46)35(47)28-60/h10-11,23,25-26,29-30,33-35,48,64H,4-9,12-22,24,27-28,47H2,1-3H3,(H,52,54,55)/t33-,34+,35+/m0/s1.

What are the key properties of 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?

2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 910.12 g/mol, XLogP of 3.63, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[7-[[6-[3-[4-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 175886883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).