(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol

C20H20FN7O — CID 53250687

IUPAC(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(F)c2cccnc2c1N1CC[C@@H](O)C1
InChIInChI=1S/C20H20FN7O/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)14-7-15(21)13-3-2-5-22-16(13)18(14)28-6-4-12(29)8-28/h2-3,5,7,9-12,29H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t11?,12-/m1/s1
InChIKeyWFMVOTKVKASBMN-PIJUOVFKSA-N
MW393.43 g/mol
LogP2.78
Rot. Bonds4

About (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol

(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol (PubChem CID 53250687) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
PubChem CID53250687
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(F)c2cccnc2c1N1CC[C@@H](O)C1
InChIInChI=1S/C20H20FN7O/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)14-7-15(21)13-3-2-5-22-16(13)18(14)28-6-4-12(29)8-28/h2-3,5,7,9-12,29H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t11?,12-/m1/s1
InChIKeyWFMVOTKVKASBMN-PIJUOVFKSA-N
XLogP2.78
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol (CID 53250687) is (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol is CC(Nc1ncnc2nc[nH]c12)c1cc(F)c2cccnc2c1N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol?
The InChIKey is WFMVOTKVKASBMN-PIJUOVFKSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)14-7-15(21)13-3-2-5-22-16(13)18(14)28-6-4-12(29)8-28/h2-3,5,7,9-12,29H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t11?,12-/m1/s1.
What are the key properties of (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol?
(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol has a molecular weight of 393.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol is sourced from PubChem (CID 53250687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).