N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide

C23H25N9O — CID 135262378

IUPACN-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
SMILESO=C(NCCN1CCNCC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIInChI=1S/C23H25N9O/c33-23(27-11-15-31-13-9-24-10-14-31)17-16-25-8-6-18(17)28-22-20-5-3-12-32(20)30-21(29-22)19-4-1-2-7-26-19/h1-8,12,16,24H,9-11,13-15H2,(H,27,33)(H,25,28,29,30)
InChIKeyFXQZMNWLMOKZIA-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.56
Rot. Bonds7

About N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide

N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 135262378) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
PubChem CID135262378
Molecular FormulaC23H25N9O
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC NameN-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
SMILESO=C(NCCN1CCNCC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIInChI=1S/C23H25N9O/c33-23(27-11-15-31-13-9-24-10-14-31)17-16-25-8-6-18(17)28-22-20-5-3-12-32(20)30-21(29-22)19-4-1-2-7-26-19/h1-8,12,16,24H,9-11,13-15H2,(H,27,33)(H,25,28,29,30)
InChIKeyFXQZMNWLMOKZIA-UHFFFAOYSA-N
XLogP1.56
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide (CID 135262378) is N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide is O=C(NCCN1CCNCC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is FXQZMNWLMOKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O/c33-23(27-11-15-31-13-9-24-10-14-31)17-16-25-8-6-18(17)28-22-20-5-3-12-32(20)30-21(29-22)19-4-1-2-7-26-19/h1-8,12,16,24H,9-11,13-15H2,(H,27,33)(H,25,28,29,30).
What are the key properties of N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135262378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).