N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine

C20H21FN6O — CID 18474727

IUPACN-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine
SMILESCCCCn1cnc2c(OCCF)nc(Nc3cnc4ccccc4c3)nc21
InChIInChI=1S/C20H21FN6O/c1-2-3-9-27-13-23-17-18(27)25-20(26-19(17)28-10-8-21)24-15-11-14-6-4-5-7-16(14)22-12-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,26)
InChIKeySKWPHJTUINOPBC-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.27
Rot. Bonds8

About N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine

N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine (PubChem CID 18474727) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine.

Molecular Properties

Compound NameN-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine
PubChem CID18474727
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC NameN-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine
SMILESCCCCn1cnc2c(OCCF)nc(Nc3cnc4ccccc4c3)nc21
InChIInChI=1S/C20H21FN6O/c1-2-3-9-27-13-23-17-18(27)25-20(26-19(17)28-10-8-21)24-15-11-14-6-4-5-7-16(14)22-12-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,26)
InChIKeySKWPHJTUINOPBC-UHFFFAOYSA-N
XLogP4.27
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine?
The IUPAC name of N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine (CID 18474727) is N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine.
What is the SMILES notation for N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine?
The canonical SMILES for N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine is CCCCn1cnc2c(OCCF)nc(Nc3cnc4ccccc4c3)nc21.
What is the InChIKey of N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine?
The InChIKey is SKWPHJTUINOPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-2-3-9-27-13-23-17-18(27)25-20(26-19(17)28-10-8-21)24-15-11-14-6-4-5-7-16(14)22-12-15/h4-7,11-13H,2-3,8-10H2,1H3,(H,24,25,26).
What are the key properties of N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine?
N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine has a molecular weight of 380.43 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-butyl-6-(2-fluoroethoxy)purin-2-yl]quinolin-3-amine is sourced from PubChem (CID 18474727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).