4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C42H42N11O4+ — CID 174281398

IUPAC4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3ccc(-[n+]4cnn5c(C(C)C)cc(C(=O)Nc6ccc(OC)cc6)c5c4N)nc3)c(C(C)C)n3ncnc(N)c23)cc1
InChIInChI=1S/C42H41N11O4/c1-24(2)33-19-32(41(54)49-29-13-15-30(57-6)16-14-29)37-40(44)51(23-48-52(33)37)34-18-10-26(20-45-34)9-17-31-35(38-39(43)46-22-47-53(38)36(31)25(3)4)42(55)50-28-11-7-27(8-12-28)21-56-5/h7-8,10-16,18-20,22-25,44H,21H2,1-6H3,(H4,43,46,47,49,50,54,55)/p+1
InChIKeyKWPNDOJCVBNVIG-UHFFFAOYSA-O
MW764.87 g/mol
LogP5.52
Rot. Bonds10

About 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 174281398) has the molecular formula C42H42N11O4+ and a molecular weight of 764.87 g/mol. Its IUPAC name is 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID174281398
Molecular FormulaC42H42N11O4+
Molecular Weight764.87 g/mol
Exact Mass764.34
IUPAC Name4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(C#Cc3ccc(-[n+]4cnn5c(C(C)C)cc(C(=O)Nc6ccc(OC)cc6)c5c4N)nc3)c(C(C)C)n3ncnc(N)c23)cc1
InChIInChI=1S/C42H41N11O4/c1-24(2)33-19-32(41(54)49-29-13-15-30(57-6)16-14-29)37-40(44)51(23-48-52(33)37)34-18-10-26(20-45-34)9-17-31-35(38-39(43)46-22-47-53(38)36(31)25(3)4)42(55)50-28-11-7-27(8-12-28)21-56-5/h7-8,10-16,18-20,22-25,44H,21H2,1-6H3,(H4,43,46,47,49,50,54,55)/p+1
InChIKeyKWPNDOJCVBNVIG-UHFFFAOYSA-O
XLogP5.52
TPSA192.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide with MolForge

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Related Compounds

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N-(4-ethoxyphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
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N-(4-cyanophenyl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 43642223
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[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] 2-(4-methoxyphenyl)acetate
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N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 174281398) is 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3ccc(-[n+]4cnn5c(C(C)C)cc(C(=O)Nc6ccc(OC)cc6)c5c4N)nc3)c(C(C)C)n3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is KWPNDOJCVBNVIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H41N11O4/c1-24(2)33-19-32(41(54)49-29-13-15-30(57-6)16-14-29)37-40(44)51(23-48-52(33)37)34-18-10-26(20-45-34)9-17-31-35(38-39(43)46-22-47-53(38)36(31)25(3)4)42(55)50-28-11-7-27(8-12-28)21-56-5/h7-8,10-16,18-20,22-25,44H,21H2,1-6H3,(H4,43,46,47,49,50,54,55)/p+1.
What are the key properties of 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 764.87 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[6-[4-amino-5-[(4-methoxyphenyl)carbamoyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-pyridinyl]ethynyl]-N-[4-(methoxymethyl)phenyl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 174281398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).