3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol

C24H33N5O — CID 11463926

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol
SMILESOC1(c2ccc(CN3CCCC3)cc2)CC(CN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C24H33N5O/c30-24(22-6-4-20(5-7-22)18-27-10-1-2-11-27)16-21(17-24)19-28-12-14-29(15-13-28)23-25-8-3-9-26-23/h3-9,21,30H,1-2,10-19H2
InChIKeyUQQHEBYSXWGKSJ-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.49
Rot. Bonds6

About 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol (PubChem CID 11463926) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol
PubChem CID11463926
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol
SMILESOC1(c2ccc(CN3CCCC3)cc2)CC(CN2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C24H33N5O/c30-24(22-6-4-20(5-7-22)18-27-10-1-2-11-27)16-21(17-24)19-28-12-14-29(15-13-28)23-25-8-3-9-26-23/h3-9,21,30H,1-2,10-19H2
InChIKeyUQQHEBYSXWGKSJ-UHFFFAOYSA-N
XLogP2.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol (CID 11463926) is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol is OC1(c2ccc(CN3CCCC3)cc2)CC(CN2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol?
The InChIKey is UQQHEBYSXWGKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c30-24(22-6-4-20(5-7-22)18-27-10-1-2-11-27)16-21(17-24)19-28-12-14-29(15-13-28)23-25-8-3-9-26-23/h3-9,21,30H,1-2,10-19H2.
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol?
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol has a molecular weight of 407.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 11463926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).