2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

C27H40N6O4 — CID 171070471

IUPAC2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCCC(OC)OC)nc3)cc(N3CCCCC3CCO)nc12
InChIInChI=1S/C27H40N6O4/c1-4-21-19-30-33-23(16-24(31-27(21)33)32-13-6-5-8-22(32)12-14-34)28-17-20-10-11-25(29-18-20)37-15-7-9-26(35-2)36-3/h10-11,16,18-19,22,26,28,34H,4-9,12-15,17H2,1-3H3
InChIKeyOUDVMYBMFUBWQM-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.82
Rot. Bonds14

About 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol

2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 171070471) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
PubChem CID171070471
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC Name2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc(OCCCC(OC)OC)nc3)cc(N3CCCCC3CCO)nc12
InChIInChI=1S/C27H40N6O4/c1-4-21-19-30-33-23(16-24(31-27(21)33)32-13-6-5-8-22(32)12-14-34)28-17-20-10-11-25(29-18-20)37-15-7-9-26(35-2)36-3/h10-11,16,18-19,22,26,28,34H,4-9,12-15,17H2,1-3H3
InChIKeyOUDVMYBMFUBWQM-UHFFFAOYSA-N
XLogP3.82
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 171070471) is 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc(OCCCC(OC)OC)nc3)cc(N3CCCCC3CCO)nc12.
What is the InChIKey of 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is OUDVMYBMFUBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-4-21-19-30-33-23(16-24(31-27(21)33)32-13-6-5-8-22(32)12-14-34)28-17-20-10-11-25(29-18-20)37-15-7-9-26(35-2)36-3/h10-11,16,18-19,22,26,28,34H,4-9,12-15,17H2,1-3H3.
What are the key properties of 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 512.66 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 171070471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).