N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C60H58BClN10O6 — CID 159289299

IUPACN-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/C27H23N5O2.C19H15ClN4.C14H20BNO4/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-12H,13H2,(H,21,22,23);7-9H,6H2,1-5H3
InChIKeyKZXGOPBPFBTUNM-UHFFFAOYSA-N
MW1061.45 g/mol
LogP11.47
Rot. Bonds14

About N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 159289299) has the molecular formula C60H58BClN10O6 and a molecular weight of 1061.45 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID159289299
Molecular FormulaC60H58BClN10O6
Molecular Weight1061.45 g/mol
Exact Mass1060.43
IUPAC NameN-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/C27H23N5O2.C19H15ClN4.C14H20BNO4/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-12H,13H2,(H,21,22,23);7-9H,6H2,1-5H3
InChIKeyKZXGOPBPFBTUNM-UHFFFAOYSA-N
XLogP11.47
TPSA181.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.45
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 159289299) is N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.
What is the InChIKey of N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is KZXGOPBPFBTUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2.C19H15ClN4.C14H20BNO4/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;1-6-18-12(17)10-7-11(9-16-8-10)15-19-13(2,3)14(4,5)20-15/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-12H,13H2,(H,21,22,23);7-9H,6H2,1-5H3.
What are the key properties of N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1061.45 g/mol, XLogP of 11.47, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 159289299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).