N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C64H72BClN12O6S2 — CID 158861605

IUPACN-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(Nc1nc(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1.CC(Nc1nc(Cl)nn2ccc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C29H30N6O2S.C20H17ClN4.C15H25BN2O4S/c1-20(21-11-7-5-8-12-21)31-28-26-25(22-13-9-6-10-14-22)15-16-35(26)33-27(32-28)23-17-24(19-30-18-23)38(36,37)34-29(2,3)4;1-14(15-8-4-2-5-9-15)22-19-18-17(16-10-6-3-7-11-16)12-13-25(18)24-20(21)23-19;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h5-20,34H,1-4H3,(H,31,32,33);2-14H,1H3,(H,22,23,24);8-10,18H,1-7H3
InChIKeyJASMSXRWLOQRCS-UHFFFAOYSA-N
MW1215.76 g/mol
LogP12.39
Rot. Bonds14

About N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 158861605) has the molecular formula C64H72BClN12O6S2 and a molecular weight of 1215.76 g/mol. Its IUPAC name is N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID158861605
Molecular FormulaC64H72BClN12O6S2
Molecular Weight1215.76 g/mol
Exact Mass1214.49
IUPAC NameN-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(Nc1nc(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1.CC(Nc1nc(Cl)nn2ccc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C29H30N6O2S.C20H17ClN4.C15H25BN2O4S/c1-20(21-11-7-5-8-12-21)31-28-26-25(22-13-9-6-10-14-22)15-16-35(26)33-27(32-28)23-17-24(19-30-18-23)38(36,37)34-29(2,3)4;1-14(15-8-4-2-5-9-15)22-19-18-17(16-10-6-3-7-11-16)12-13-25(18)24-20(21)23-19;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h5-20,34H,1-4H3,(H,31,32,33);2-14H,1H3,(H,22,23,24);8-10,18H,1-7H3
InChIKeyJASMSXRWLOQRCS-UHFFFAOYSA-N
XLogP12.39
TPSA221.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.76
LogP ≤ 512.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

5-(4-(Benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 78323676
5-[4-[1-(4-Fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78321782
5-[5-(3-Fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78323034
5-(5-(4-Fluorophenyl)-4-((pyridin-2-ylmethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 78323680
5-[4-[(3-Fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386123
N-(tert-Butyl)-2-(difluoromethyl)-5-(5-phenyl-4-((pyridin-2-ylmethyl)amino) pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 90386127
5-[5-(2-Fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386144
5-[5-(2-Fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386212
N-(tert-butyl)-5-(5-(4-fluorophenyl)-4-((pyridin-2-ylmethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 90386524
N-tert-butyl-2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2-(difluoromethyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 157916860
6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde
CID 162010504
5-(5-Phenyl-4-((pyridin-2-ylmethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 77843981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 158861605) is N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(Nc1nc(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1.CC(Nc1nc(Cl)nn2ccc(-c3ccccc3)c12)c1ccccc1.
What is the InChIKey of N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JASMSXRWLOQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S.C20H17ClN4.C15H25BN2O4S/c1-20(21-11-7-5-8-12-21)31-28-26-25(22-13-9-6-10-14-22)15-16-35(26)33-27(32-28)23-17-24(19-30-18-23)38(36,37)34-29(2,3)4;1-14(15-8-4-2-5-9-15)22-19-18-17(16-10-6-3-7-11-16)12-13-25(18)24-20(21)23-19;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h5-20,34H,1-4H3,(H,31,32,33);2-14H,1H3,(H,22,23,24);8-10,18H,1-7H3.
What are the key properties of N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1215.76 g/mol, XLogP of 12.39, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;2-chloro-5-phenyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 158861605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).