5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline

C22H22ClFN6 — CID 58368501

IUPAC5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline
SMILESCC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCCC(F)C1
InChIInChI=1S/C22H22ClFN6/c1-13(8-18-20-22(28-11-26-18)29-12-27-20)16-9-17(23)15-5-2-6-25-19(15)21(16)30-7-3-4-14(24)10-30/h2,5-6,9,11-14H,3-4,7-8,10H2,1H3,(H,26,27,28,29)
InChIKeyWLUIYXVQVUGUPL-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.84
Rot. Bonds4

About 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline

5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline (PubChem CID 58368501) has the molecular formula C22H22ClFN6 and a molecular weight of 424.91 g/mol. Its IUPAC name is 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline.

Molecular Properties

Compound Name5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline
PubChem CID58368501
Molecular FormulaC22H22ClFN6
Molecular Weight424.91 g/mol
Exact Mass424.16
IUPAC Name5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline
SMILESCC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCCC(F)C1
InChIInChI=1S/C22H22ClFN6/c1-13(8-18-20-22(28-11-26-18)29-12-27-20)16-9-17(23)15-5-2-6-25-19(15)21(16)30-7-3-4-14(24)10-30/h2,5-6,9,11-14H,3-4,7-8,10H2,1H3,(H,26,27,28,29)
InChIKeyWLUIYXVQVUGUPL-UHFFFAOYSA-N
XLogP4.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline?
The IUPAC name of 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline (CID 58368501) is 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline.
What is the SMILES notation for 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline?
The canonical SMILES for 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline is CC(Cc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCCC(F)C1.
What is the InChIKey of 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline?
The InChIKey is WLUIYXVQVUGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6/c1-13(8-18-20-22(28-11-26-18)29-12-27-20)16-9-17(23)15-5-2-6-25-19(15)21(16)30-7-3-4-14(24)10-30/h2,5-6,9,11-14H,3-4,7-8,10H2,1H3,(H,26,27,28,29).
What are the key properties of 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline?
5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline has a molecular weight of 424.91 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline is sourced from PubChem (CID 58368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).