3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

C27H30FN9 — CID 69272552

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIInChI=1S/C27H30FN9/c28-19-3-8-23-22(15-19)25(31-16-30-23)37-26(29)33-27(34-37)32-20-4-6-21(7-5-20)35-9-11-36(12-10-35)24-14-17-1-2-18(24)13-17/h3-8,15-18,24H,1-2,9-14H2,(H3,29,32,33,34)
InChIKeyFJOGCOQDUBZENL-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.99
Rot. Bonds5

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69272552) has the molecular formula C27H30FN9 and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID69272552
Molecular FormulaC27H30FN9
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(F)cc12
InChIInChI=1S/C27H30FN9/c28-19-3-8-23-22(15-19)25(31-16-30-23)37-26(29)33-27(34-37)32-20-4-6-21(7-5-20)35-9-11-36(12-10-35)24-14-17-1-2-18(24)13-17/h3-8,15-18,24H,1-2,9-14H2,(H3,29,32,33,34)
InChIKeyFJOGCOQDUBZENL-UHFFFAOYSA-N
XLogP3.99
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69272552) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(F)cc12.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is FJOGCOQDUBZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9/c28-19-3-8-23-22(15-19)25(31-16-30-23)37-26(29)33-27(34-37)32-20-4-6-21(7-5-20)35-9-11-36(12-10-35)24-14-17-1-2-18(24)13-17/h3-8,15-18,24H,1-2,9-14H2,(H3,29,32,33,34).
What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 499.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(6-fluoroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69272552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).