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

C28H33N9 — CID 69269522

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
InChIInChI=1S/C28H33N9/c1-18-30-24-5-3-2-4-23(24)26(31-18)37-27(29)33-28(34-37)32-21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25H,6-7,12-17H2,1H3,(H3,29,32,33,34)
InChIKeyGQYBICVRUVAWPG-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.16
Rot. Bonds5

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

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69269522) has the molecular formula C28H33N9 and a molecular weight of 495.64 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-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-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID69269522
Molecular FormulaC28H33N9
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1
InChIInChI=1S/C28H33N9/c1-18-30-24-5-3-2-4-23(24)26(31-18)37-27(29)33-28(34-37)32-21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25H,6-7,12-17H2,1H3,(H3,29,32,33,34)
InChIKeyGQYBICVRUVAWPG-UHFFFAOYSA-N
XLogP4.16
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.16
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-(2-methylquinazolin-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-(2-methylquinazolin-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-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (CID 69269522) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-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-(2-methylquinazolin-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-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is Cc1nc(-n2nc(Nc3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)nc2N)c2ccccc2n1.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is GQYBICVRUVAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9/c1-18-30-24-5-3-2-4-23(24)26(31-18)37-27(29)33-28(34-37)32-21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25H,6-7,12-17H2,1H3,(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-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 495.64 g/mol, XLogP of 4.16, 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-(2-methylquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69269522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).