1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

C23H34ClN9O2 — CID 157021725

IUPAC1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCCCCOc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CNC)CC4)c(C)c3)n2n1.Cl
InChIInChI=1S/C23H33N9O2.ClH/c1-4-5-10-34-23-28-20(24)22-27-14-18(32(22)29-23)12-17-11-16(2)21(26-13-17)31-8-6-30(7-9-31)19(33)15-25-3;/h11,13-14,25H,4-10,12,15H2,1-3H3,(H2,24,28,29);1H
InChIKeyQRIOWRUBYUKCQW-UHFFFAOYSA-N
MW504.04 g/mol
LogP1.47
Rot. Bonds9

About 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 157021725) has the molecular formula C23H34ClN9O2 and a molecular weight of 504.04 g/mol. Its IUPAC name is 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID157021725
Molecular FormulaC23H34ClN9O2
Molecular Weight504.04 g/mol
Exact Mass503.25
IUPAC Name1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCCCCOc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CNC)CC4)c(C)c3)n2n1.Cl
InChIInChI=1S/C23H33N9O2.ClH/c1-4-5-10-34-23-28-20(24)22-27-14-18(32(22)29-23)12-17-11-16(2)21(26-13-17)31-8-6-30(7-9-31)19(33)15-25-3;/h11,13-14,25H,4-10,12,15H2,1-3H3,(H2,24,28,29);1H
InChIKeyQRIOWRUBYUKCQW-UHFFFAOYSA-N
XLogP1.47
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 157021725) is 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CCCCOc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CNC)CC4)c(C)c3)n2n1.Cl.
What is the InChIKey of 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is QRIOWRUBYUKCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N9O2.ClH/c1-4-5-10-34-23-28-20(24)22-27-14-18(32(22)29-23)12-17-11-16(2)21(26-13-17)31-8-6-30(7-9-31)19(33)15-25-3;/h11,13-14,25H,4-10,12,15H2,1-3H3,(H2,24,28,29);1H.
What are the key properties of 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 504.04 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 157021725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).