3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine

C19H18FN7 — CID 44570376

IUPAC3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine
SMILESNc1ccc(CCn2cnc3c(Nc4cccc(N)c4)nc(F)nc32)cc1
InChIInChI=1S/C19H18FN7/c20-19-25-17(24-15-3-1-2-14(22)10-15)16-18(26-19)27(11-23-16)9-8-12-4-6-13(21)7-5-12/h1-7,10-11H,8-9,21-22H2,(H,24,25,26)
InChIKeyFSKGWVXVMAJROO-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.12
Rot. Bonds5

About 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine

3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine (PubChem CID 44570376) has the molecular formula C19H18FN7 and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine
PubChem CID44570376
Molecular FormulaC19H18FN7
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine
SMILESNc1ccc(CCn2cnc3c(Nc4cccc(N)c4)nc(F)nc32)cc1
InChIInChI=1S/C19H18FN7/c20-19-25-17(24-15-3-1-2-14(22)10-15)16-18(26-19)27(11-23-16)9-8-12-4-6-13(21)7-5-12/h1-7,10-11H,8-9,21-22H2,(H,24,25,26)
InChIKeyFSKGWVXVMAJROO-UHFFFAOYSA-N
XLogP3.12
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine
CID 143372747
2-N,4-N-bis(3-aminophenyl)-6-N-[2-(4-aminophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 11683342
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
4-N-(9-benzyl-2-phenylpurin-6-yl)benzene-1,4-diamine
CID 25104892
2-N,4-N-bis(3-aminophenyl)-6-N-[(4-aminophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11546096
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
CID 164925550
[3-[2-(2-amino-6-anilinopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 21253161
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
CID 68526619

Frequently Asked Questions

What is the IUPAC name of 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine (CID 44570376) is 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine is Nc1ccc(CCn2cnc3c(Nc4cccc(N)c4)nc(F)nc32)cc1.
What is the InChIKey of 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine?
The InChIKey is FSKGWVXVMAJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7/c20-19-25-17(24-15-3-1-2-14(22)10-15)16-18(26-19)27(11-23-16)9-8-12-4-6-13(21)7-5-12/h1-7,10-11H,8-9,21-22H2,(H,24,25,26).
What are the key properties of 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine?
3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine has a molecular weight of 363.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[9-[2-(4-aminophenyl)ethyl]-2-fluoropurin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 44570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).