2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine

C27H27N7 — CID 122230590

IUPAC2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine
SMILESc1cc2ccc3ccc(-c4nc(N5CCNCC5)nc(N5CCNCC5)n4)c4ccc(c1)c2c34
InChIInChI=1S/C27H27N7/c1-2-18-4-5-20-7-9-22(21-8-6-19(3-1)23(18)24(20)21)25-30-26(33-14-10-28-11-15-33)32-27(31-25)34-16-12-29-13-17-34/h1-9,28-29H,10-17H2
InChIKeyYRMQVOUHMSOXAO-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.26
Rot. Bonds3

About 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine

2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine (PubChem CID 122230590) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine
PubChem CID122230590
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine
SMILESc1cc2ccc3ccc(-c4nc(N5CCNCC5)nc(N5CCNCC5)n4)c4ccc(c1)c2c34
InChIInChI=1S/C27H27N7/c1-2-18-4-5-20-7-9-22(21-8-6-19(3-1)23(18)24(20)21)25-30-26(33-14-10-28-11-15-33)32-27(31-25)34-16-12-29-13-17-34/h1-9,28-29H,10-17H2
InChIKeyYRMQVOUHMSOXAO-UHFFFAOYSA-N
XLogP3.26
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-di(pyren-1-yl)pyrene
CID 58915622
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
5-pyren-1-yl-2H-tetrazole
CID 169409474
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
3-pyren-1-yl-2H-azirine
CID 122207976
4-(4-pyren-1-ylphenyl)piperidine
CID 146643181
1-[(1S)-2-fluoro-1-pyren-1-ylethyl]piperazine
CID 171182211
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-phenyl-6-piperazin-1-yl-1,3,5-triazine
CID 11561156
8-methyl-1-piperazin-1-ylisoquinoline
CID 82571211
1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 170360196

Frequently Asked Questions

What is the IUPAC name of 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine?
The IUPAC name of 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine (CID 122230590) is 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine.
What is the SMILES notation for 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine?
The canonical SMILES for 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine is c1cc2ccc3ccc(-c4nc(N5CCNCC5)nc(N5CCNCC5)n4)c4ccc(c1)c2c34.
What is the InChIKey of 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine?
The InChIKey is YRMQVOUHMSOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-2-18-4-5-20-7-9-22(21-8-6-19(3-1)23(18)24(20)21)25-30-26(33-14-10-28-11-15-33)32-27(31-25)34-16-12-29-13-17-34/h1-9,28-29H,10-17H2.
What are the key properties of 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine?
2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine has a molecular weight of 449.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(piperazin-1-yl)-6-pyren-1-yl-1,3,5-triazine is sourced from PubChem (CID 122230590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).