ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C22H20ClN7O3 — CID 66786237

IUPACethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)n2)c(Cl)c1
InChIInChI=1S/C22H20ClN7O3/c1-3-33-21(31)14-10-30-19(20(24)25-11-26-30)18(14)13-7-8-16(15(23)9-13)28-22(32)29-17-6-4-5-12(2)27-17/h4-11H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,29,32)
InChIKeyRCFABIMNEPHFRC-UHFFFAOYSA-N
MW465.90 g/mol
LogP4.16
Rot. Bonds5

About ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 66786237) has the molecular formula C22H20ClN7O3 and a molecular weight of 465.90 g/mol. Its IUPAC name is ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID66786237
Molecular FormulaC22H20ClN7O3
Molecular Weight465.90 g/mol
Exact Mass465.13
IUPAC Nameethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)n2)c(Cl)c1
InChIInChI=1S/C22H20ClN7O3/c1-3-33-21(31)14-10-30-19(20(24)25-11-26-30)18(14)13-7-8-16(15(23)9-13)28-22(32)29-17-6-4-5-12(2)27-17/h4-11H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,29,32)
InChIKeyRCFABIMNEPHFRC-UHFFFAOYSA-N
XLogP4.16
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 58118797
1-[4-[4-(1-aminocyclopropyl)-6-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-ethylphenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 174524958
4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58118722
ethyl 4-[3-chloro-4-(2-morpholin-4-ylethylcarbamoylamino)phenoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 166436179
ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 68890652
1-(2,4-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 769338
4-chloro-6-methyl-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81225554
1-(2-hydroxyphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 108871496
1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
CID 59232079
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 66786237) is ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)n2)c(Cl)c1.
What is the InChIKey of ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is RCFABIMNEPHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3/c1-3-33-21(31)14-10-30-19(20(24)25-11-26-30)18(14)13-7-8-16(15(23)9-13)28-22(32)29-17-6-4-5-12(2)27-17/h4-11H,3H2,1-2H3,(H2,24,25,26)(H2,27,28,29,32).
What are the key properties of ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 465.90 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 66786237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).