2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine

C28H28FN5 — CID 174731535

IUPAC2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine
SMILESCCCCCNc1ncnc2ccc(N)cc12.Fc1cccc(Cn2c3cc4cc-3ccc42)c1
InChIInChI=1S/C15H10FN.C13H18N4/c16-13-3-1-2-10(6-13)9-17-14-5-4-11-7-12(14)8-15(11)17;1-2-3-4-7-15-13-11-8-10(14)5-6-12(11)16-9-17-13/h1-8H,9H2;5-6,8-9H,2-4,7,14H2,1H3,(H,15,16,17)
InChIKeyQSMQTQRVXGVHLV-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.62
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine

2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine (PubChem CID 174731535) has the molecular formula C28H28FN5 and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine
PubChem CID174731535
Molecular FormulaC28H28FN5
Molecular Weight453.57 g/mol
Exact Mass453.23
IUPAC Name2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine
SMILESCCCCCNc1ncnc2ccc(N)cc12.Fc1cccc(Cn2c3cc4cc-3ccc42)c1
InChIInChI=1S/C15H10FN.C13H18N4/c16-13-3-1-2-10(6-13)9-17-14-5-4-11-7-12(14)8-15(11)17;1-2-3-4-7-15-13-11-8-10(14)5-6-12(11)16-9-17-13/h1-8H,9H2;5-6,8-9H,2-4,7,14H2,1H3,(H,15,16,17)
InChIKeyQSMQTQRVXGVHLV-UHFFFAOYSA-N
XLogP6.62
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]pentyl]quinazoline-4,6-diamine
CID 69221619
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
3-[(6-aminoquinazolin-4-yl)amino]propan-1-ol
CID 64587683
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
6-bromo-N-[2-(3-fluorophenyl)ethyl]quinazolin-4-amine
CID 25175672
6-[5-(1-amino-2-methylsulfonylethyl)-1H-pyrrol-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 141226715
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
4-[(6-aminoquinazolin-4-yl)amino]butanamide
CID 64589483
4-N-(2-pyrazol-1-ylethyl)quinazoline-4,6-diamine
CID 64590087
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine (CID 174731535) is 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine is CCCCCNc1ncnc2ccc(N)cc12.Fc1cccc(Cn2c3cc4cc-3ccc42)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine?
The InChIKey is QSMQTQRVXGVHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN.C13H18N4/c16-13-3-1-2-10(6-13)9-17-14-5-4-11-7-12(14)8-15(11)17;1-2-3-4-7-15-13-11-8-10(14)5-6-12(11)16-9-17-13/h1-8H,9H2;5-6,8-9H,2-4,7,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine?
2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine has a molecular weight of 453.57 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-2-azatricyclo[4.3.0.03,8]nona-1(9),3(8),4,6-tetraene;4-N-pentylquinazoline-4,6-diamine is sourced from PubChem (CID 174731535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).