2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine

C29H35N5 — CID 140595761

IUPAC2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
SMILESCn1ccc(-c2cccc(-c3nc(C45CCC(CC4)CC5)nc(C45CCC(CC4)CC5)n3)c2)n1
InChIInChI=1S/C29H35N5/c1-34-18-11-24(33-34)22-3-2-4-23(19-22)25-30-26(28-12-5-20(6-13-28)7-14-28)32-27(31-25)29-15-8-21(9-16-29)10-17-29/h2-4,11,18-21H,5-10,12-17H2,1H3
InChIKeyAVGZQMWGXZCYHC-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.38
Rot. Bonds4

About 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine

2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine (PubChem CID 140595761) has the molecular formula C29H35N5 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
PubChem CID140595761
Molecular FormulaC29H35N5
Molecular Weight453.63 g/mol
Exact Mass453.29
IUPAC Name2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
SMILESCn1ccc(-c2cccc(-c3nc(C45CCC(CC4)CC5)nc(C45CCC(CC4)CC5)n3)c2)n1
InChIInChI=1S/C29H35N5/c1-34-18-11-24(33-34)22-3-2-4-23(19-22)25-30-26(28-12-5-20(6-13-28)7-14-28)32-27(31-25)29-15-8-21(9-16-29)10-17-29/h2-4,11,18-21H,5-10,12-17H2,1H3
InChIKeyAVGZQMWGXZCYHC-UHFFFAOYSA-N
XLogP6.38
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

[2-[3-(1-methylpyrazol-3-yl)phenyl]pyrimidin-4-yl]methanol
CID 172812427
1-methyl-3-[3-(3-methylphenyl)phenyl]pyrazole
CID 137458249
2-(1-bicyclo[2.2.2]octanyl)-4-(3-pyrazol-1-ylphenyl)-1,3,5-triazine
CID 140595848
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
3-(1-methylpyrazol-3-yl)benzaldehyde
CID 10511755
1-[9-ethyl-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpurin-8-yl]cyclobutan-1-ol
CID 168921626
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 121357806
4-[9-ethyl-8-iodo-2-[3-(1-methylpyrazol-3-yl)phenyl]purin-6-yl]morpholine
CID 168921038
6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 168923080
4-[N-methyl-3-(1-methylpyrazol-3-yl)anilino]phenol
CID 145046661
(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 121357817
2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
CID 140595738

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine (CID 140595761) is 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine is Cn1ccc(-c2cccc(-c3nc(C45CCC(CC4)CC5)nc(C45CCC(CC4)CC5)n3)c2)n1.
What is the InChIKey of 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The InChIKey is AVGZQMWGXZCYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5/c1-34-18-11-24(33-34)22-3-2-4-23(19-22)25-30-26(28-12-5-20(6-13-28)7-14-28)32-27(31-25)29-15-8-21(9-16-29)10-17-29/h2-4,11,18-21H,5-10,12-17H2,1H3.
What are the key properties of 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine has a molecular weight of 453.63 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140595761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).