bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid

C66H59BCl2N20O7 — CID 159977408

IUPACbis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid
SMILESCOc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(B(O)O)cn1.Clc1nc(NCc2ccccn2)c2c(Cl)ccn2n1
InChIInChI=1S/2C24H21N7O2.C12H9Cl2N5.C6H8BNO3/c2*1-32-20-8-6-16(13-26-20)19-10-12-31-22(19)24(28-15-18-5-3-4-11-25-18)29-23(30-31)17-7-9-21(33-2)27-14-17;13-9-4-6-19-10(9)11(17-12(14)18-19)16-7-8-3-1-2-5-15-8;1-11-6-3-2-5(4-8-6)7(9)10/h2*3-14H,15H2,1-2H3,(H,28,29,30);1-6H,7H2,(H,16,17,18);2-4,9-10H,1H3
InChIKeyOFIGLTZCTNMPFI-UHFFFAOYSA-N
MW1326.05 g/mol
LogP9.57
Rot. Bonds19

About bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid

bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid (PubChem CID 159977408) has the molecular formula C66H59BCl2N20O7 and a molecular weight of 1326.05 g/mol. Its IUPAC name is bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Namebis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid
PubChem CID159977408
Molecular FormulaC66H59BCl2N20O7
Molecular Weight1326.05 g/mol
Exact Mass1324.43
IUPAC Namebis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid
SMILESCOc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(B(O)O)cn1.Clc1nc(NCc2ccccn2)c2c(Cl)ccn2n1
InChIInChI=1S/2C24H21N7O2.C12H9Cl2N5.C6H8BNO3/c2*1-32-20-8-6-16(13-26-20)19-10-12-31-22(19)24(28-15-18-5-3-4-11-25-18)29-23(30-31)17-7-9-21(33-2)27-14-17;13-9-4-6-19-10(9)11(17-12(14)18-19)16-7-8-3-1-2-5-15-8;1-11-6-3-2-5(4-8-6)7(9)10/h2*3-14H,15H2,1-2H3,(H,28,29,30);1-6H,7H2,(H,16,17,18);2-4,9-10H,1H3
InChIKeyOFIGLTZCTNMPFI-UHFFFAOYSA-N
XLogP9.57
TPSA316.39 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.05
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid?
The IUPAC name of bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid (CID 159977408) is bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid.
What is the SMILES notation for bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid?
The canonical SMILES for bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid is COc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccc(OC)nc4)ccn3n2)cn1.COc1ccc(B(O)O)cn1.Clc1nc(NCc2ccccn2)c2c(Cl)ccn2n1.
What is the InChIKey of bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid?
The InChIKey is OFIGLTZCTNMPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7O2.C12H9Cl2N5.C6H8BNO3/c2*1-32-20-8-6-16(13-26-20)19-10-12-31-22(19)24(28-15-18-5-3-4-11-25-18)29-23(30-31)17-7-9-21(33-2)27-14-17;13-9-4-6-19-10(9)11(17-12(14)18-19)16-7-8-3-1-2-5-15-8;1-11-6-3-2-5(4-8-6)7(9)10/h2*3-14H,15H2,1-2H3,(H,28,29,30);1-6H,7H2,(H,16,17,18);2-4,9-10H,1H3.
What are the key properties of bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid?
bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid has a molecular weight of 1326.05 g/mol, XLogP of 9.57, 19 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-bis(6-methoxy-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine);2,5-dichloro-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(6-methoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 159977408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).