1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol

C27H30N6O3 — CID 126668187

IUPAC1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol
SMILESCC(C(O)Nc1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C27H30N6O3/c1-18(32-13-2-3-14-32)26(34)28-20-8-10-21(11-9-20)29-27-30-25-6-4-5-22(33(25)31-27)19-7-12-23-24(17-19)36-16-15-35-23/h4-12,17-18,26,28,34H,2-3,13-16H2,1H3,(H,29,31)
InChIKeyQUQYNKXUCONQLZ-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.13
Rot. Bonds7

About 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol

1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol (PubChem CID 126668187) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol
PubChem CID126668187
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol
SMILESCC(C(O)Nc1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C27H30N6O3/c1-18(32-13-2-3-14-32)26(34)28-20-8-10-21(11-9-20)29-27-30-25-6-4-5-22(33(25)31-27)19-7-12-23-24(17-19)36-16-15-35-23/h4-12,17-18,26,28,34H,2-3,13-16H2,1H3,(H,29,31)
InChIKeyQUQYNKXUCONQLZ-UHFFFAOYSA-N
XLogP4.13
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol with MolForge

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589968
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]propanamide
CID 70832468
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]sulfanylpropanamide
CID 70832365
1-N-[2-(diethylamino)ethyl]-4-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzene-1,4-diamine
CID 70832470
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68706149
bis(5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine);N,N-dimethylbutan-1-amine;(E)-N,N-dimethylbut-2-en-1-amine
CID 159481263
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 90392618
N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589954
5-(4-methoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44624426
N-[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597468
(2R)-3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-methylpropan-1-amine
CID 160972185

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol (CID 126668187) is 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol is CC(C(O)Nc1ccc(Nc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1.
What is the InChIKey of 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is QUQYNKXUCONQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(32-13-2-3-14-32)26(34)28-20-8-10-21(11-9-20)29-27-30-25-6-4-5-22(33(25)31-27)19-7-12-23-24(17-19)36-16-15-35-23/h4-12,17-18,26,28,34H,2-3,13-16H2,1H3,(H,29,31).
What are the key properties of 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol?
1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 486.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 126668187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).