(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol

C17H29N5O2 — CID 171359645

IUPAC(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCOCCCCN1CCN(c2nccc(N3CC[C@H](O)C3)n2)CC1
InChIInChI=1S/C17H29N5O2/c1-24-13-3-2-7-20-9-11-21(12-10-20)17-18-6-4-16(19-17)22-8-5-15(23)14-22/h4,6,15,23H,2-3,5,7-14H2,1H3/t15-/m0/s1
InChIKeyHIMVGVNHKZUQJA-HNNXBMFYSA-N
MW335.45 g/mol
LogP0.60
Rot. Bonds7

About (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 171359645) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID171359645
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCOCCCCN1CCN(c2nccc(N3CC[C@H](O)C3)n2)CC1
InChIInChI=1S/C17H29N5O2/c1-24-13-3-2-7-20-9-11-21(12-10-20)17-18-6-4-16(19-17)22-8-5-15(23)14-22/h4,6,15,23H,2-3,5,7-14H2,1H3/t15-/m0/s1
InChIKeyHIMVGVNHKZUQJA-HNNXBMFYSA-N
XLogP0.60
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 171359645) is (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol is COCCCCN1CCN(c2nccc(N3CC[C@H](O)C3)n2)CC1.
What is the InChIKey of (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is HIMVGVNHKZUQJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-24-13-3-2-7-20-9-11-21(12-10-20)17-18-6-4-16(19-17)22-8-5-15(23)14-22/h4,6,15,23H,2-3,5,7-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 335.45 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(4-methoxybutyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 171359645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).