2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C28H35N9O6 — CID 138620610

IUPAC2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C28H35N9O6/c1-21-3-4-23(30-18-21)37-24(32-28(40)22-19-31-36-6-2-5-29-27(22)36)17-25(33-37)35-9-7-34(8-10-35)11-12-41-13-14-42-15-16-43-20-26(38)39/h2-6,17-19H,7-16,20H2,1H3,(H,32,40)(H,38,39)
InChIKeyWYKZYKSCFABBPZ-UHFFFAOYSA-N
MW593.65 g/mol
LogP1.13
Rot. Bonds15

About 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 138620610) has the molecular formula C28H35N9O6 and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID138620610
Molecular FormulaC28H35N9O6
Molecular Weight593.65 g/mol
Exact Mass593.27
IUPAC Name2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIInChI=1S/C28H35N9O6/c1-21-3-4-23(30-18-21)37-24(32-28(40)22-19-31-36-6-2-5-29-27(22)36)17-25(33-37)35-9-7-34(8-10-35)11-12-41-13-14-42-15-16-43-20-26(38)39/h2-6,17-19H,7-16,20H2,1H3,(H,32,40)(H,38,39)
InChIKeyWYKZYKSCFABBPZ-UHFFFAOYSA-N
XLogP1.13
TPSA161.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 138620610) is 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is Cc1ccc(-n2nc(N3CCN(CCOCCOCCOCC(=O)O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1.
What is the InChIKey of 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is WYKZYKSCFABBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O6/c1-21-3-4-23(30-18-21)37-24(32-28(40)22-19-31-36-6-2-5-29-27(22)36)17-25(33-37)35-9-7-34(8-10-35)11-12-41-13-14-42-15-16-43-20-26(38)39/h2-6,17-19H,7-16,20H2,1H3,(H,32,40)(H,38,39).
What are the key properties of 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 593.65 g/mol, XLogP of 1.13, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 138620610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).