azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

C16H24N6O — CID 44565584

IUPACazetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1
InChIInChI=1S/C16H24N6O/c23-15(21-5-2-6-21)14-11-13(12-19-14)20-7-9-22(10-8-20)16-17-3-1-4-18-16/h1,3-4,13-14,19H,2,5-12H2/t13-,14-/m0/s1
InChIKeyLMAOZNXELFXMMB-KBPBESRZSA-N
MW316.41 g/mol
LogP-0.44
Rot. Bonds3

About azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 44565584) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID44565584
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Nameazetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1
InChIInChI=1S/C16H24N6O/c23-15(21-5-2-6-21)14-11-13(12-19-14)20-7-9-22(10-8-20)16-17-3-1-4-18-16/h1,3-4,13-14,19H,2,5-12H2/t13-,14-/m0/s1
InChIKeyLMAOZNXELFXMMB-KBPBESRZSA-N
XLogP-0.44
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 44565584) is azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is LMAOZNXELFXMMB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N6O/c23-15(21-5-2-6-21)14-11-13(12-19-14)20-7-9-22(10-8-20)16-17-3-1-4-18-16/h1,3-4,13-14,19H,2,5-12H2/t13-,14-/m0/s1.
What are the key properties of azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 316.41 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44565584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).