4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C23H21N7O3 — CID 66850708

IUPAC4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCc1nc(N)c2c(-c3ccc(Nc4nc5ccc(OC)cc5[nH]4)cc3)c(C(=O)O)cn2n1
InChIInChI=1S/C23H21N7O3/c1-3-18-28-21(24)20-19(15(22(31)32)11-30(20)29-18)12-4-6-13(7-5-12)25-23-26-16-9-8-14(33-2)10-17(16)27-23/h4-11H,3H2,1-2H3,(H,31,32)(H2,24,28,29)(H2,25,26,27)
InChIKeyQTMPECZOMRGRRH-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.87
Rot. Bonds6

About 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 66850708) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID66850708
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCc1nc(N)c2c(-c3ccc(Nc4nc5ccc(OC)cc5[nH]4)cc3)c(C(=O)O)cn2n1
InChIInChI=1S/C23H21N7O3/c1-3-18-28-21(24)20-19(15(22(31)32)11-30(20)29-18)12-4-6-13(7-5-12)25-23-26-16-9-8-14(33-2)10-17(16)27-23/h4-11H,3H2,1-2H3,(H,31,32)(H2,24,28,29)(H2,25,26,27)
InChIKeyQTMPECZOMRGRRH-UHFFFAOYSA-N
XLogP3.87
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid with MolForge

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Related Compounds

6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
6-ethoxy-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 50878343
2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetic acid
CID 82562608
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetate
CID 82562607
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352
4-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]benzoic acid
CID 145066753
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
2-[2-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 118717501
6-methoxy-N-methyl-1H-benzimidazol-2-amine
CID 82562601
ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 58118797

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 66850708) is 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is CCc1nc(N)c2c(-c3ccc(Nc4nc5ccc(OC)cc5[nH]4)cc3)c(C(=O)O)cn2n1.
What is the InChIKey of 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is QTMPECZOMRGRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-3-18-28-21(24)20-19(15(22(31)32)11-30(20)29-18)12-4-6-13(7-5-12)25-23-26-16-9-8-14(33-2)10-17(16)27-23/h4-11H,3H2,1-2H3,(H,31,32)(H2,24,28,29)(H2,25,26,27).
What are the key properties of 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 443.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethyl-5-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 66850708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).