azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate

C52H46N12O3 — CID 159631174

IUPACazane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O2.C25H20N6O.H3N/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;26-23(32)19-13-20(16-27-15-19)24-29-25(28-14-17-7-3-1-4-8-17)22-21(11-12-31(22)30-24)18-9-5-2-6-10-18;/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-13,15-16H,14H2,(H2,26,32)(H,28,29,30);1H3
InChIKeyDNSXLNLPHVWKQW-UHFFFAOYSA-N
MW887.02 g/mol
LogP9.58
Rot. Bonds13

About azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate

azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate (PubChem CID 159631174) has the molecular formula C52H46N12O3 and a molecular weight of 887.02 g/mol. Its IUPAC name is azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameazane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
PubChem CID159631174
Molecular FormulaC52H46N12O3
Molecular Weight887.02 g/mol
Exact Mass886.38
IUPAC Nameazane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O2.C25H20N6O.H3N/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;26-23(32)19-13-20(16-27-15-19)24-29-25(28-14-17-7-3-1-4-8-17)22-21(11-12-31(22)30-24)18-9-5-2-6-10-18;/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-13,15-16H,14H2,(H2,26,32)(H,28,29,30);1H3
InChIKeyDNSXLNLPHVWKQW-UHFFFAOYSA-N
XLogP9.58
TPSA214.61 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.02
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[[1-(Phenylmethyl)-1h-indazol-5-yl]amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 23589545
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23589555
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646542
4-Benzylamino-5-ethyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 44403081
methyl 5-propan-2-yl-4-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44449644
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
Ethyl 4-[(1-benzylindazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646540
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646541
3-Imidazol-1-ylpropyl 4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646550
methyl 5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44449674
Ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate
CID 56644986
N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]-1,3-dihydrofuro[3,4-c]pyridine-6-carboxamide
CID 117902954

Frequently Asked Questions

What is the IUPAC name of azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate (CID 159631174) is azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.N.NC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The InChIKey is DNSXLNLPHVWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2.C25H20N6O.H3N/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;26-23(32)19-13-20(16-27-15-19)24-29-25(28-14-17-7-3-1-4-8-17)22-21(11-12-31(22)30-24)18-9-5-2-6-10-18;/h3-15,17-18H,2,16H2,1H3,(H,29,30,31);1-13,15-16H,14H2,(H2,26,32)(H,28,29,30);1H3.
What are the key properties of azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate has a molecular weight of 887.02 g/mol, XLogP of 9.58, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159631174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).