(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H29N5O — CID 8542107

IUPAC(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-14-11-15(2)13-23(12-14)17(24)16(3)21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,14-16H,7-13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyXMTSCLURFIGDNY-HRCADAONSA-N
MW331.46 g/mol
LogP1.49
Rot. Bonds3

About (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 8542107) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID8542107
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C18H29N5O/c1-14-11-15(2)13-23(12-14)17(24)16(3)21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,14-16H,7-13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyXMTSCLURFIGDNY-HRCADAONSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 8542107) is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XMTSCLURFIGDNY-HRCADAONSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-11-15(2)13-23(12-14)17(24)16(3)21-7-9-22(10-8-21)18-19-5-4-6-20-18/h4-6,14-16H,7-13H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 8542107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).