N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine

C25H19ClFN7 — CID 159867068

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine
SMILESCc1cnc2ccc(Cc3nc4ncnc(NCc5cc6c(Cl)c[nH]c6cc5F)c4[nH]3)cc2c1
InChIInChI=1S/C25H19ClFN7/c1-13-4-15-5-14(2-3-20(15)28-9-13)6-22-33-23-24(31-12-32-25(23)34-22)30-10-16-7-17-18(26)11-29-21(17)8-19(16)27/h2-5,7-9,11-12,29H,6,10H2,1H3,(H2,30,31,32,33,34)
InChIKeyNRWCBOJUQMAHDQ-UHFFFAOYSA-N
MW471.93 g/mol
LogP5.69
Rot. Bonds5

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine (PubChem CID 159867068) has the molecular formula C25H19ClFN7 and a molecular weight of 471.93 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine
PubChem CID159867068
Molecular FormulaC25H19ClFN7
Molecular Weight471.93 g/mol
Exact Mass471.14
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine
SMILESCc1cnc2ccc(Cc3nc4ncnc(NCc5cc6c(Cl)c[nH]c6cc5F)c4[nH]3)cc2c1
InChIInChI=1S/C25H19ClFN7/c1-13-4-15-5-14(2-3-20(15)28-9-13)6-22-33-23-24(31-12-32-25(23)34-22)30-10-16-7-17-18(26)11-29-21(17)8-19(16)27/h2-5,7-9,11-12,29H,6,10H2,1H3,(H2,30,31,32,33,34)
InChIKeyNRWCBOJUQMAHDQ-UHFFFAOYSA-N
XLogP5.69
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine (CID 159867068) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine is Cc1cnc2ccc(Cc3nc4ncnc(NCc5cc6c(Cl)c[nH]c6cc5F)c4[nH]3)cc2c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine?
The InChIKey is NRWCBOJUQMAHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7/c1-13-4-15-5-14(2-3-20(15)28-9-13)6-22-33-23-24(31-12-32-25(23)34-22)30-10-16-7-17-18(26)11-29-21(17)8-19(16)27/h2-5,7-9,11-12,29H,6,10H2,1H3,(H2,30,31,32,33,34).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine has a molecular weight of 471.93 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[(3-methylquinolin-6-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 159867068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).