azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate

C56H52N14O5 — CID 157123941

IUPACazane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H26N6O3.C27H23N7O2.H3N/c1-2-38-26(37)16-25(36)32-23-15-22(18-30-19-23)28-33-29(31-17-20-9-5-3-6-10-20)27-24(13-14-35(27)34-28)21-11-7-4-8-12-21;28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;/h3-15,18-19H,2,16-17H2,1H3,(H,32,36)(H,31,33,34);1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1H3
InChIKeyFBZDMTBHPQSKKY-UHFFFAOYSA-N
MW1001.12 g/mol
LogP9.01
Rot. Bonds17

About azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate

azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate (PubChem CID 157123941) has the molecular formula C56H52N14O5 and a molecular weight of 1001.12 g/mol. Its IUPAC name is azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameazane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate
PubChem CID157123941
Molecular FormulaC56H52N14O5
Molecular Weight1001.12 g/mol
Exact Mass1000.42
IUPAC Nameazane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C29H26N6O3.C27H23N7O2.H3N/c1-2-38-26(37)16-25(36)32-23-15-22(18-30-19-23)28-33-29(31-17-20-9-5-3-6-10-20)27-24(13-14-35(27)34-28)21-11-7-4-8-12-21;28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;/h3-15,18-19H,2,16-17H2,1H3,(H,32,36)(H,31,33,34);1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1H3
InChIKeyFBZDMTBHPQSKKY-UHFFFAOYSA-N
XLogP9.01
TPSA272.81 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.12
LogP ≤ 59.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate?
The IUPAC name of azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate (CID 157123941) is azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate.
What is the SMILES notation for azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate?
The canonical SMILES for azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)CC(=O)Nc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate?
The InChIKey is FBZDMTBHPQSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3.C27H23N7O2.H3N/c1-2-38-26(37)16-25(36)32-23-15-22(18-30-19-23)28-33-29(31-17-20-9-5-3-6-10-20)27-24(13-14-35(27)34-28)21-11-7-4-8-12-21;28-23(35)14-24(36)31-21-13-20(16-29-17-21)26-32-27(30-15-18-7-3-1-4-8-18)25-22(11-12-34(25)33-26)19-9-5-2-6-10-19;/h3-15,18-19H,2,16-17H2,1H3,(H,32,36)(H,31,33,34);1-13,16-17H,14-15H2,(H2,28,35)(H,31,36)(H,30,32,33);1H3.
What are the key properties of azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate?
azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate has a molecular weight of 1001.12 g/mol, XLogP of 9.01, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N'-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanediamide;ethyl 3-[[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]amino]-3-oxopropanoate is sourced from PubChem (CID 157123941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).