[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate

C25H34FN5O5 — CID 87772923

IUPAC[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOCC(COC)COC(=O)N1CCN(Cc2cccc(N(C=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C25H34FN5O5/c1-19-7-8-22(13-27-19)28-31(18-32)23-6-4-5-21(24(23)26)14-29-9-11-30(12-10-29)25(33)36-17-20(15-34-2)16-35-3/h4-8,13,18,20,28H,9-12,14-17H2,1-3H3
InChIKeyDVVDXEJWUWLHSH-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.68
Rot. Bonds12

About [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate

[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 87772923) has the molecular formula C25H34FN5O5 and a molecular weight of 503.58 g/mol. Its IUPAC name is [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID87772923
Molecular FormulaC25H34FN5O5
Molecular Weight503.58 g/mol
Exact Mass503.25
IUPAC Name[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOCC(COC)COC(=O)N1CCN(Cc2cccc(N(C=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C25H34FN5O5/c1-19-7-8-22(13-27-19)28-31(18-32)23-6-4-5-21(24(23)26)14-29-9-11-30(12-10-29)25(33)36-17-20(15-34-2)16-35-3/h4-8,13,18,20,28H,9-12,14-17H2,1-3H3
InChIKeyDVVDXEJWUWLHSH-UHFFFAOYSA-N
XLogP2.68
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate (CID 87772923) is [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate is COCC(COC)COC(=O)N1CCN(Cc2cccc(N(C=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DVVDXEJWUWLHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O5/c1-19-7-8-22(13-27-19)28-31(18-32)23-6-4-5-21(24(23)26)14-29-9-11-30(12-10-29)25(33)36-17-20(15-34-2)16-35-3/h4-8,13,18,20,28H,9-12,14-17H2,1-3H3.
What are the key properties of [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate?
[3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(methoxymethyl)propyl] 4-[[2-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 87772923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).