4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline

C27H29N5O2 — CID 59589589

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCN4CCCC4)cc3)nc2c1
InChIInChI=1S/C27H29N5O2/c1-2-14-31(13-1)15-12-28-22-9-6-20(7-10-22)18-26-29-27-5-3-4-23(32(27)30-26)21-8-11-24-25(19-21)34-17-16-33-24/h3-11,19,28H,1-2,12-18H2
InChIKeyBTOSNARFZPAKQB-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.27
Rot. Bonds7

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline

4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 59589589) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID59589589
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCN4CCCC4)cc3)nc2c1
InChIInChI=1S/C27H29N5O2/c1-2-14-31(13-1)15-12-28-22-9-6-20(7-10-22)18-26-29-27-5-3-4-23(32(27)30-26)21-8-11-24-25(19-21)34-17-16-33-24/h3-11,19,28H,1-2,12-18H2
InChIKeyBTOSNARFZPAKQB-UHFFFAOYSA-N
XLogP4.27
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline with MolForge

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Related Compounds

Triazolopyridazine, 18
CID 42647289
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
Triazolopyridazine, 17
CID 44143459
2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol
CID 50938552
5-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186487
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178
8,9-dimethoxy-N-(3-methoxypropyl)-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010874
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16010752
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline (CID 59589589) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline is c1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCN4CCCC4)cc3)nc2c1.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is BTOSNARFZPAKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-14-31(13-1)15-12-28-22-9-6-20(7-10-22)18-26-29-27-5-3-4-23(32(27)30-26)21-8-11-24-25(19-21)34-17-16-33-24/h3-11,19,28H,1-2,12-18H2.
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 455.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 59589589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).