1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C19H29N5O2 — CID 72875464

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C19H29N5O2/c1-15-12-24(14-19(15,26)16-4-2-5-16)17(25)13-22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,15-16,26H,2,4-5,8-14H2,1H3/t15-,19+/m1/s1
InChIKeyGJDISDWBAFYFII-BEFAXECRSA-N
MW359.47 g/mol
LogP0.61
Rot. Bonds4

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 72875464) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID72875464
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C19H29N5O2/c1-15-12-24(14-19(15,26)16-4-2-5-16)17(25)13-22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,15-16,26H,2,4-5,8-14H2,1H3/t15-,19+/m1/s1
InChIKeyGJDISDWBAFYFII-BEFAXECRSA-N
XLogP0.61
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 72875464) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is C[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is GJDISDWBAFYFII-BEFAXECRSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-15-12-24(14-19(15,26)16-4-2-5-16)17(25)13-22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,15-16,26H,2,4-5,8-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 359.47 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 72875464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).