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

C28H35N9 — CID 143719119

IUPAC5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1nc(N2NC(N)(c3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)N=C2N)c2ccccc2n1
InChIInChI=1S/C28H35N9/c1-18-31-24-5-3-2-4-23(24)26(32-18)37-27(29)33-28(30,34-37)21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25,34H,6-7,12-17,30H2,1H3,(H2,29,33)
InChIKeyCHHGBOUKIJBUAK-UHFFFAOYSA-N
MW497.65 g/mol
LogP2.66
Rot. Bonds4

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

5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 143719119) has the molecular formula C28H35N9 and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID143719119
Molecular FormulaC28H35N9
Molecular Weight497.65 g/mol
Exact Mass497.30
IUPAC Name5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1nc(N2NC(N)(c3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)N=C2N)c2ccccc2n1
InChIInChI=1S/C28H35N9/c1-18-31-24-5-3-2-4-23(24)26(32-18)37-27(29)33-28(30,34-37)21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25,34H,6-7,12-17,30H2,1H3,(H2,29,33)
InChIKeyCHHGBOUKIJBUAK-UHFFFAOYSA-N
XLogP2.66
TPSA111.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-(4-Benzyl-1-piperazinyl)-2-phenylquinazoline
CID 1191881
N-(2-(dimethylamino)ethyl)-2-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-4-amine
CID 44589026
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
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
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]aniline
CID 3234986
N,N-dimethyl-4-(4-piperazin-1-ylquinazolin-2-yl)aniline
CID 3235353
2-Phenyl-4-(4-phenylpiperazin-1-yl)quinazoline
CID 49844541
2-(2-aminophenyl)-7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 166517363
2-(4-aminophenyl)-7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 172447708
2-(3-aminophenyl)-7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 172467417
US10087148, Example 16
CID 121378077
US10087148, Example 22
CID 121378112

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 143719119) is 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine is Cc1nc(N2NC(N)(c3ccc(N4CCN(C5CC6CCC5C6)CC4)cc3)N=C2N)c2ccccc2n1.
What is the InChIKey of 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CHHGBOUKIJBUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9/c1-18-31-24-5-3-2-4-23(24)26(32-18)37-27(29)33-28(30,34-37)21-8-10-22(11-9-21)35-12-14-36(15-13-35)25-17-19-6-7-20(25)16-19/h2-5,8-11,19-20,25,34H,6-7,12-17,30H2,1H3,(H2,29,33).
What are the key properties of 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 497.65 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-2-(2-methylquinazolin-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 143719119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).