2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid

C21H18N6O3 — CID 139561872

IUPAC2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3cccnc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C21H18N6O3/c22-12-13-4-1-5-14(10-13)20-25-19(17-7-3-9-27(17)26-20)21(30)24-15-6-2-8-23-16(15)11-18(28)29/h1-10H,11-12,22H2,(H,24,30)(H,28,29)
InChIKeyDMIWOLSUTPFEEV-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.13
Rot. Bonds6

About 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid

2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid (PubChem CID 139561872) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid
PubChem CID139561872
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3cccnc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C21H18N6O3/c22-12-13-4-1-5-14(10-13)20-25-19(17-7-3-9-27(17)26-20)21(30)24-15-6-2-8-23-16(15)11-18(28)29/h1-10H,11-12,22H2,(H,24,30)(H,28,29)
InChIKeyDMIWOLSUTPFEEV-UHFFFAOYSA-N
XLogP2.13
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid (CID 139561872) is 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3cccnc3CC(=O)O)c3cccn3n2)c1.
What is the InChIKey of 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The InChIKey is DMIWOLSUTPFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c22-12-13-4-1-5-14(10-13)20-25-19(17-7-3-9-27(17)26-20)21(30)24-15-6-2-8-23-16(15)11-18(28)29/h1-10H,11-12,22H2,(H,24,30)(H,28,29).
What are the key properties of 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid?
2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-2-pyridinyl]acetic acid is sourced from PubChem (CID 139561872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).