4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol

C54H80N12O2 — CID 88601398

IUPAC4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol
SMILESCc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O.Cc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O
InChIInChI=1S/2C27H40N6O/c2*1-20-16-22(17-21(2)26(20)34)8-7-10-31-15-9-28-24(19-31)23-18-25(32-11-3-4-12-32)30-27(29-23)33-13-5-6-14-33/h2*16-18,24,28,34H,3-15,19H2,1-2H3
InChIKeyCLSAROWPLOGMAO-UHFFFAOYSA-N
MW929.32 g/mol
LogP7.16
Rot. Bonds14

About 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol

4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol (PubChem CID 88601398) has the molecular formula C54H80N12O2 and a molecular weight of 929.32 g/mol. Its IUPAC name is 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol
PubChem CID88601398
Molecular FormulaC54H80N12O2
Molecular Weight929.32 g/mol
Exact Mass928.65
IUPAC Name4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol
SMILESCc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O.Cc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O
InChIInChI=1S/2C27H40N6O/c2*1-20-16-22(17-21(2)26(20)34)8-7-10-31-15-9-28-24(19-31)23-18-25(32-11-3-4-12-32)30-27(29-23)33-13-5-6-14-33/h2*16-18,24,28,34H,3-15,19H2,1-2H3
InChIKeyCLSAROWPLOGMAO-UHFFFAOYSA-N
XLogP7.16
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.32
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol?
The IUPAC name of 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol (CID 88601398) is 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol is Cc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O.Cc1cc(CCCN2CCNC(c3cc(N4CCCC4)nc(N4CCCC4)n3)C2)cc(C)c1O.
What is the InChIKey of 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol?
The InChIKey is CLSAROWPLOGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H40N6O/c2*1-20-16-22(17-21(2)26(20)34)8-7-10-31-15-9-28-24(19-31)23-18-25(32-11-3-4-12-32)30-27(29-23)33-13-5-6-14-33/h2*16-18,24,28,34H,3-15,19H2,1-2H3.
What are the key properties of 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol?
4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol has a molecular weight of 929.32 g/mol, XLogP of 7.16, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-2,6-dimethylphenol is sourced from PubChem (CID 88601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).