N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine

C21H21ClFN7 — CID 53251024

IUPACN-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(F)CC1
InChIInChI=1S/C21H21ClFN7/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-9-16(22)14-3-2-6-24-17(14)19(15)30-7-4-13(23)5-8-30/h2-3,6,9-13H,4-5,7-8H2,1H3,(H2,25,26,27,28,29)
InChIKeyLQPGZRVIAGPNDX-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.67
Rot. Bonds4

About N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 53251024) has the molecular formula C21H21ClFN7 and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID53251024
Molecular FormulaC21H21ClFN7
Molecular Weight425.90 g/mol
Exact Mass425.15
IUPAC NameN-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(F)CC1
InChIInChI=1S/C21H21ClFN7/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-9-16(22)14-3-2-6-24-17(14)19(15)30-7-4-13(23)5-8-30/h2-3,6,9-13H,4-5,7-8H2,1H3,(H2,25,26,27,28,29)
InChIKeyLQPGZRVIAGPNDX-UHFFFAOYSA-N
XLogP4.67
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine (CID 53251024) is N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(F)CC1.
What is the InChIKey of N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is LQPGZRVIAGPNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-9-16(22)14-3-2-6-24-17(14)19(15)30-7-4-13(23)5-8-30/h2-3,6,9-13H,4-5,7-8H2,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 425.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53251024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).