9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

C20H20FN7O — CID 146273897

IUPAC9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIInChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
InChIKeyVHGGSMHLKWIQAF-CZUORRHYSA-N
MW393.43 g/mol
LogP2.21
Rot. Bonds3

About 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one (PubChem CID 146273897) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
PubChem CID146273897
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
SMILESCc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIInChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
InChIKeyVHGGSMHLKWIQAF-CZUORRHYSA-N
XLogP2.21
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The IUPAC name of 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one (CID 146273897) is 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one is Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C.
What is the InChIKey of 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
The InChIKey is VHGGSMHLKWIQAF-CZUORRHYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1.
What are the key properties of 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one?
9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one has a molecular weight of 393.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4R)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one is sourced from PubChem (CID 146273897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).