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

C17H26N6O — CID 44565889

IUPAC[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1
InChIInChI=1S/C17H26N6O/c24-16(22-6-1-2-7-22)15-12-14(13-20-15)21-8-10-23(11-9-21)17-18-4-3-5-19-17/h3-5,14-15,20H,1-2,6-13H2/t14-,15-/m0/s1
InChIKeyKPWCBSSCODQEOX-GJZGRUSLSA-N
MW330.44 g/mol
LogP-0.05
Rot. Bonds3

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

[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44565889) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44565889
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1
InChIInChI=1S/C17H26N6O/c24-16(22-6-1-2-7-22)15-12-14(13-20-15)21-8-10-23(11-9-21)17-18-4-3-5-19-17/h3-5,14-15,20H,1-2,6-13H2/t14-,15-/m0/s1
InChIKeyKPWCBSSCODQEOX-GJZGRUSLSA-N
XLogP-0.05
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 44565889) is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1.
What is the InChIKey of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KPWCBSSCODQEOX-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N6O/c24-16(22-6-1-2-7-22)15-12-14(13-20-15)21-8-10-23(11-9-21)17-18-4-3-5-19-17/h3-5,14-15,20H,1-2,6-13H2/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 330.44 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44565889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).