N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide

C22H16FN7O2 — CID 135429701

IUPACN-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide
SMILES[H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(NC(=O)c3ccc4cccnc4c3O)[nH]c12
InChIInChI=1S/C22H16FN7O2/c23-14-6-3-12(4-7-14)10-30-11-26-19(24)17-20(30)28-22(27-17)29-21(32)15-8-5-13-2-1-9-25-16(13)18(15)31/h1-9,11,24,31H,10H2,(H2,27,28,29,32)/b24-19-
InChIKeyVNHSVUNPDNYCMF-CLCOLTQESA-N
MW429.42 g/mol
LogP2.93
Rot. Bonds4

About N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide

N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide (PubChem CID 135429701) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide
PubChem CID135429701
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide
SMILES[H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(NC(=O)c3ccc4cccnc4c3O)[nH]c12
InChIInChI=1S/C22H16FN7O2/c23-14-6-3-12(4-7-14)10-30-11-26-19(24)17-20(30)28-22(27-17)29-21(32)15-8-5-13-2-1-9-25-16(13)18(15)31/h1-9,11,24,31H,10H2,(H2,27,28,29,32)/b24-19-
InChIKeyVNHSVUNPDNYCMF-CLCOLTQESA-N
XLogP2.93
TPSA132.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide (CID 135429701) is N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide is [H]/N=c1\ncn(Cc2ccc(F)cc2)c2nc(NC(=O)c3ccc4cccnc4c3O)[nH]c12.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide?
The InChIKey is VNHSVUNPDNYCMF-CLCOLTQESA-N. The full InChI is InChI=1S/C22H16FN7O2/c23-14-6-3-12(4-7-14)10-30-11-26-19(24)17-20(30)28-22(27-17)29-21(32)15-8-5-13-2-1-9-25-16(13)18(15)31/h1-9,11,24,31H,10H2,(H2,27,28,29,32)/b24-19-.
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide?
N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-6-imino-7H-purin-8-yl]-8-hydroxyquinoline-7-carboxamide is sourced from PubChem (CID 135429701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).