(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol

C17H29N5O — CID 95122946

IUPAC(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol
SMILESO[C@H]1CCCN(CCCNc2cc(N3CCCCC3)ncn2)C1
InChIInChI=1S/C17H29N5O/c23-15-6-4-8-21(13-15)9-5-7-18-16-12-17(20-14-19-16)22-10-2-1-3-11-22/h12,14-15,23H,1-11,13H2,(H,18,19,20)/t15-/m0/s1
InChIKeyPVBHEGBWMAVSFN-HNNXBMFYSA-N
MW319.45 g/mol
LogP1.73
Rot. Bonds6

About (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol

(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol (PubChem CID 95122946) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol
PubChem CID95122946
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol
SMILESO[C@H]1CCCN(CCCNc2cc(N3CCCCC3)ncn2)C1
InChIInChI=1S/C17H29N5O/c23-15-6-4-8-21(13-15)9-5-7-18-16-12-17(20-14-19-16)22-10-2-1-3-11-22/h12,14-15,23H,1-11,13H2,(H,18,19,20)/t15-/m0/s1
InChIKeyPVBHEGBWMAVSFN-HNNXBMFYSA-N
XLogP1.73
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol (CID 95122946) is (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol is O[C@H]1CCCN(CCCNc2cc(N3CCCCC3)ncn2)C1.
What is the InChIKey of (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol?
The InChIKey is PVBHEGBWMAVSFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N5O/c23-15-6-4-8-21(13-15)9-5-7-18-16-12-17(20-14-19-16)22-10-2-1-3-11-22/h12,14-15,23H,1-11,13H2,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol?
(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol has a molecular weight of 319.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol is sourced from PubChem (CID 95122946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).