(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol

C16H24N6O — CID 171359366

IUPAC(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCc1nccn1CCCNc1nccc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C16H24N6O/c1-2-14-17-8-11-21(14)9-3-6-18-16-19-7-4-15(20-16)22-10-5-13(23)12-22/h4,7-8,11,13,23H,2-3,5-6,9-10,12H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyCJHPCCCCZNSZDJ-ZDUSSCGKSA-N
MW316.41 g/mol
LogP1.31
Rot. Bonds7

About (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 171359366) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID171359366
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCc1nccn1CCCNc1nccc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C16H24N6O/c1-2-14-17-8-11-21(14)9-3-6-18-16-19-7-4-15(20-16)22-10-5-13(23)12-22/h4,7-8,11,13,23H,2-3,5-6,9-10,12H2,1H3,(H,18,19,20)/t13-/m0/s1
InChIKeyCJHPCCCCZNSZDJ-ZDUSSCGKSA-N
XLogP1.31
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol (CID 171359366) is (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol is CCc1nccn1CCCNc1nccc(N2CC[C@H](O)C2)n1.
What is the InChIKey of (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is CJHPCCCCZNSZDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6O/c1-2-14-17-8-11-21(14)9-3-6-18-16-19-7-4-15(20-16)22-10-5-13(23)12-22/h4,7-8,11,13,23H,2-3,5-6,9-10,12H2,1H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 316.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[3-(2-ethylimidazol-1-yl)propylamino]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 171359366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).