N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol

C43H32F2N12O2 — CID 159126139

IUPACN-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol
SMILESCOc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12.Oc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12
InChIInChI=1S/C22H17FN6O.C21H15FN6O/c1-30-17-7-3-5-13-8-15(10-24-21-20-22(26-11-25-20)28-12-27-21)18(29-19(13)17)14-4-2-6-16(23)9-14;22-15-5-1-3-13(8-15)17-14(7-12-4-2-6-16(29)18(12)28-17)9-23-20-19-21(25-10-24-19)27-11-26-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28);1-8,10-11,29H,9H2,(H2,23,24,25,26,27)
InChIKeyKGHKOBULFIRFTP-UHFFFAOYSA-N
MW786.81 g/mol
LogP8.35
Rot. Bonds9

About N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol

N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol (PubChem CID 159126139) has the molecular formula C43H32F2N12O2 and a molecular weight of 786.81 g/mol. Its IUPAC name is N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound NameN-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol
PubChem CID159126139
Molecular FormulaC43H32F2N12O2
Molecular Weight786.81 g/mol
Exact Mass786.27
IUPAC NameN-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol
SMILESCOc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12.Oc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12
InChIInChI=1S/C22H17FN6O.C21H15FN6O/c1-30-17-7-3-5-13-8-15(10-24-21-20-22(26-11-25-20)28-12-27-21)18(29-19(13)17)14-4-2-6-16(23)9-14;22-15-5-1-3-13(8-15)17-14(7-12-4-2-6-16(29)18(12)28-17)9-23-20-19-21(25-10-24-19)27-11-26-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28);1-8,10-11,29H,9H2,(H2,23,24,25,26,27)
InChIKeyKGHKOBULFIRFTP-UHFFFAOYSA-N
XLogP8.35
TPSA188.22 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 58.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol?
The IUPAC name of N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol (CID 159126139) is N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol is COc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12.Oc1cccc2cc(CNc3ncnc4nc[nH]c34)c(-c3cccc(F)c3)nc12.
What is the InChIKey of N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol?
The InChIKey is KGHKOBULFIRFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O.C21H15FN6O/c1-30-17-7-3-5-13-8-15(10-24-21-20-22(26-11-25-20)28-12-27-21)18(29-19(13)17)14-4-2-6-16(23)9-14;22-15-5-1-3-13(8-15)17-14(7-12-4-2-6-16(29)18(12)28-17)9-23-20-19-21(25-10-24-19)27-11-26-20/h2-9,11-12H,10H2,1H3,(H2,24,25,26,27,28);1-8,10-11,29H,9H2,(H2,23,24,25,26,27).
What are the key properties of N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol?
N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol has a molecular weight of 786.81 g/mol, XLogP of 8.35, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluorophenyl)-8-methoxyquinolin-3-yl]methyl]-7H-purin-6-amine;2-(3-fluorophenyl)-3-[(7H-purin-6-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 159126139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).