4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H22N6O4 — CID 71225257

IUPAC4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C20H22N6O4/c1-30-16-8-12(6-7-22-16)15-9-14(17-18(21)23-10-24-26(15)17)19(27)25-13-4-2-11(3-5-13)20(28)29/h6-11,13H,2-5H2,1H3,(H,25,27)(H,28,29)(H2,21,23,24)
InChIKeyPUCDZZSVDMHUGJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.76
Rot. Bonds5

About 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71225257) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID71225257
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C20H22N6O4/c1-30-16-8-12(6-7-22-16)15-9-14(17-18(21)23-10-24-26(15)17)19(27)25-13-4-2-11(3-5-13)20(28)29/h6-11,13H,2-5H2,1H3,(H,25,27)(H,28,29)(H2,21,23,24)
InChIKeyPUCDZZSVDMHUGJ-UHFFFAOYSA-N
XLogP1.76
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 71225257) is 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1cc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PUCDZZSVDMHUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-30-16-8-12(6-7-22-16)15-9-14(17-18(21)23-10-24-26(15)17)19(27)25-13-4-2-11(3-5-13)20(28)29/h6-11,13H,2-5H2,1H3,(H,25,27)(H,28,29)(H2,21,23,24).
What are the key properties of 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71225257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).